N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-N-(pyridin-3-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 795163
• 分子式: C24H21ClN2O4
• 平均质量: 436.88754
• 单一同位素质量: 436.11898484
• SMILES: N(C(=O)c1cc2c(OCO2)cc1)(Cc1cnccc1)Cc1ccc(OCC(=C)Cl)cc1
• Canonical SMILES: ClC(=C)COc1ccc(cc1)CN(C(=O)c1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C24H21ClN2O4/c1-17(25)15-29-21-7-4-18(5-8-21)13-27(14-19-3-2-10-26-12-19)24(28)20-6-9-22-23(11-20)31-16-30-22/h2-12H,1,13-16H2
• InChIKey: IFEYZPCCSDMNRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-N-(pyridin-3-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-N-(pyridin-3-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{4-[(2-chloro-2-propen-1-yl)oxy]benzyl}-N-(3-pyridinylmethyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8638358
• LogD (pH = 7.4): 3.935078
• Log P: 3.9360871
• 摩尔折射率: 118.1071 cm^3
• 极化性: 45.38952 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.51
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8