(2H-1,3-benzodioxol-5-ylmethyl)({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 550886
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: n1(c(CN(Cc2cnccc2)Cc2cc3c(OCO3)cc2)ccc1)c1ncccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cccn1c1ccccn1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H22N4O2/c1-2-11-26-24(7-1)28-12-4-6-21(28)17-27(16-20-5-3-10-25-14-20)15-19-8-9-22-23(13-19)30-18-29-22/h1-14H,15-18H2
• InChIKey: YMAVFIBLQWBBHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)({[1-(pyridin-2-yl)pyrrol-2-yl]methyl})(pyridin-3-ylmethyl)amine
• 别名: (1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2061298
• LogD (pH = 7.4): 3.7652495
• Log P: 4.027455
• 摩尔折射率: 125.2224 cm^3
• 极化性: 44.54065 Å^3
• 极化表面积: 52.41 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: 3.22
• LOG S: -2.54
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7