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

• ChemBase编号: 490647
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12c(OCO1)ccc(c2)CN(Cc1cnccc1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C22H23N3O2/c1-2-17-5-7-20(24-12-17)15-25(14-19-4-3-9-23-11-19)13-18-6-8-21-22(10-18)27-16-26-21/h3-12H,2,13-16H2,1H3
• InChIKey: XCOCDVJFSRDHQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7151117
• LogD (pH = 7.4): 3.556564
• Log P: 3.5909393
• 摩尔折射率: 104.399 cm^3
• 极化性: 40.837154 Å^3
• 极化表面积: 47.48 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: 3.01
• LOG S: -2.1
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7