N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 692809
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: N(C(=O)c1cc2c(OCO2)cc1)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H20N2O4/c22-19(14-6-7-17-18(10-14)25-13-24-17)21(12-16-5-3-9-23-16)11-15-4-1-2-8-20-15/h1-2,4,6-8,10,16H,3,5,9,11-13H2
• InChIKey: ZANVYSJJAARIHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-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): 1.8836613
• LogD (pH = 7.4): 1.901106
• Log P: 1.9013333
• 摩尔折射率: 90.8849 cm^3
• 极化性: 35.35039 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -1.95
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5