6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 827510
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(c(cc2c(c1)OCO2)c1cc(C(N2CCCC2)C)ccc1)C(=O)N
• Canonical SMILES: CC(c1cccc(c1)c1cc2OCOc2cc1C(=O)N)N1CCCC1
• InChI: InChI=1S/C20H22N2O3/c1-13(22-7-2-3-8-22)14-5-4-6-15(9-14)16-10-18-19(25-12-24-18)11-17(16)20(21)23/h4-6,9-11,13H,2-3,7-8,12H2,1H3,(H2,21,23)
• InChIKey: YGBBYJBTCSYZMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: 6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: 6-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.629766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5633398
• LogD (pH = 7.4): 0.58648837
• Log P: 2.8581142
• 摩尔折射率: 96.542 cm^3
• 极化性: 38.41914 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.9
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 4