N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase编号: 353932
• 分子式: C24H23N3O2
• 平均质量: 385.45832
• 单一同位素质量: 385.17902699
• SMILES: N1(c2c(CNC(=O)c3c4OCCc4ccc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cccc2c1OCC2)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H23N3O2/c28-24(21-9-3-7-18-11-14-29-22(18)21)26-15-19-8-4-12-25-23(19)27-13-10-17-5-1-2-6-20(17)16-27/h1-9,12H,10-11,13-16H2,(H,26,28)
• InChIKey: ATNVUUORZWOUKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.106247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.241282
• LogD (pH = 7.4): 3.8817058
• Log P: 3.903443
• 摩尔折射率: 114.9259 cm^3
• 极化性: 42.69577 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.88
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4