2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-(2,3-dihydro-1H-inden-5-yl)acetamide

• ChemBase编号: 521698
• 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)Nc1cc2c(cc1)CCC2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2)COc1ccc(cc1CN(Cc1nonc1C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H30N4O5/c1-19-26(33-39-32-19)16-34(2)15-24-12-22(23-8-11-28-29(14-23)38-18-37-28)7-10-27(24)36-17-30(35)31-25-9-6-20-4-3-5-21(20)13-25/h6-14H,3-5,15-18H2,1-2H3,(H,31,35)
• InChIKey: XKIOMQUCNLQDTI-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]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
• 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]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
• 别名: 2-[4-(1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-(2,3-dihydro-1H-inden-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.6578045
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.7947953
• LogD (pH = 7.4): 4.4533834
• Log P: 4.4735613
• 摩尔折射率: 148.2626 cm^3
• 极化性: 57.034336 Å^3
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.61
• LOG S: -5.48
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 9