N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(methoxymethyl)-N-(pyridin-3-ylmethyl)cyclobutane-1-carboxamide

• ChemBase编号: 472484
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C(=O)(N(Cc1cnccc1)Cc1cc2c(OCO2)cc1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N(Cc1cccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O4/c1-25-14-21(7-3-8-21)20(24)23(13-17-4-2-9-22-11-17)12-16-5-6-18-19(10-16)27-15-26-18/h2,4-6,9-11H,3,7-8,12-15H2,1H3
• InChIKey: GABPSYQFEDXQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(methoxymethyl)-N-(pyridin-3-ylmethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(methoxymethyl)-N-(pyridin-3-ylmethyl)cyclobutane-1-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-1-(methoxymethyl)-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3420436
• LogD (pH = 7.4): 2.4132962
• Log P: 2.4143057
• 摩尔折射率: 100.1216 cm^3
• 极化性: 39.23492 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.05
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7