2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 739208
• 分子式: C30H30N4O5
• 平均质量: 526.583
• 单一同位素质量: 526.22162008
• SMILES: c1(nonc1C)CN(Cc1cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)N1Cc2c(CC1)cccc2)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)N1CCc2c(C1)cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H30N4O5/c1-20-26(32-39-31-20)17-33(2)15-25-13-22(23-8-10-28-29(14-23)38-19-37-28)7-9-27(25)36-18-30(35)34-12-11-21-5-3-4-6-24(21)16-34/h3-10,13-14H,11-12,15-19H2,1-2H3
• InChIKey: FTBVJGOCUCEUIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• 别名: 1-{5-(1,3-benzodioxol-5-yl)-2-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethoxy]phenyl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.539488
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.7575772
• LogD (pH = 7.4): 3.4161696
• Log P: 3.436345
• 摩尔折射率: 146.6419 cm^3
• 极化性: 57.19692 Å^3
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.67
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 8