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

• ChemBase编号: 316218
• 分子式: C32H30N4O5
• 平均质量: 550.6044
• 单一同位素质量: 550.22162008
• SMILES: c1(nonc1C)CN(Cc1cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)NCc1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C(NCc1cccc2c1cccc2)COc1ccc(cc1CN(Cc1nonc1C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H30N4O5/c1-21-28(35-41-34-21)18-36(2)17-26-14-23(24-11-13-30-31(15-24)40-20-39-30)10-12-29(26)38-19-32(37)33-16-25-8-5-7-22-6-3-4-9-27(22)25/h3-15H,16-20H2,1-2H3,(H,33,37)
• InChIKey: PJGGWWQNOSCPEU-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-(naphthalen-1-ylmethyl)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-(naphthalen-1-ylmethyl)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-(1-naphthylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.012108
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.4834857
• LogD (pH = 7.4): 4.1420813
• Log P: 4.162257
• 摩尔折射率: 154.8858 cm^3
• 极化性: 61.757835 Å^3
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.79
• LOG S: -4.97
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 10