(2H-1,3-benzodioxol-5-ylmethyl)(2,3-dihydro-1-benzofuran-5-ylmethyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 777578
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: N(Cc1cnccc1)(Cc1cc2c(OCO2)cc1)Cc1cc2c(OCC2)cc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C23H22N2O3/c1-2-19(12-24-8-1)15-25(13-17-3-5-21-20(10-17)7-9-26-21)14-18-4-6-22-23(11-18)28-16-27-22/h1-6,8,10-12H,7,9,13-16H2
• InChIKey: ZGDQVMCOSZBYPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)(2,3-dihydro-1-benzofuran-5-ylmethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)(2,3-dihydro-1-benzofuran-5-ylmethyl)(pyridin-3-ylmethyl)amine
• 别名: (1,3-benzodioxol-5-ylmethyl)(2,3-dihydro-1-benzofuran-5-ylmethyl)(pyridin-3-ylmethyl)amine

理论计算性质

JChem

• 极化性: 41.676277 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6097271
• LogD (pH = 7.4): 3.2675247
• Log P: 3.6513672
• 摩尔折射率: 107.2087 cm^3

Provided by Chembridge

• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 3.53
• LOG S: -2.64