3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-6-(quinolin-5-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 402973
• 分子式: C30H28N4O2
• 平均质量: 476.56892
• 单一同位素质量: 476.22122616
• SMILES: c1(c(=O)n(c2c(c1)CN(Cc1c3c(nccc3)ccc1)CC2)C)c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cc2CN(CCc2n(c1=O)C)Cc1cccc2c1cccn2
• InChI: InChI=1S/C30H28N4O2/c1-19-9-10-24-23(11-12-28(36-3)29(24)32-19)25-16-21-18-34(15-13-27(21)33(2)30(25)35)17-20-6-4-8-26-22(20)7-5-14-31-26/h4-12,14,16H,13,15,17-18H2,1-3H3
• InChIKey: KJJKRFSFGYVRHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-6-(quinolin-5-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-6-(quinolin-5-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(8-methoxy-2-methyl-5-quinolinyl)-1-methyl-6-(5-quinolinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.68693215
• LogD (pH = 7.4): 2.4622962
• Log P: 3.3271432
• 摩尔折射率: 142.6544 cm^3
• 极化性: 56.809944 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.76
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3