3-(2-chlorophenyl)-1-(pyridin-4-ylmethyl)-6-(quinolin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 314118
• 分子式: C30H25ClN4O
• 平均质量: 492.9987
• 单一同位素质量: 492.17168912
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1c2c(ncc1)cccc2)c1c(Cl)cccc1)Cc1ccncc1
• Canonical SMILES: Clc1ccccc1c1cc2CN(CCc2n(c1=O)Cc1ccncc1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C30H25ClN4O/c31-27-7-3-1-6-25(27)26-17-23-20-34(19-22-11-15-33-28-8-4-2-5-24(22)28)16-12-29(23)35(30(26)36)18-21-9-13-32-14-10-21/h1-11,13-15,17H,12,16,18-20H2
• InChIKey: IOZRANGOBKGCOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-(pyridin-4-ylmethyl)-6-(quinolin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2-chlorophenyl)-1-(pyridin-4-ylmethyl)-6-(quinolin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-chlorophenyl)-1-(4-pyridinylmethyl)-6-(4-quinolinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8127688
• LogD (pH = 7.4): 3.669565
• Log P: 4.306635
• 摩尔折射率: 144.9389 cm^3
• 极化性: 56.41487 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.54
• LOG S: -5.35
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5