1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-6-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 329763
• 分子式: C29H30N4O3
• 平均质量: 482.5735
• 单一同位素质量: 482.23179084
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1noc(c1)C(C)C)C2)c1c2c(nc(cc2)C)ccc1)CC1CC1
• Canonical SMILES: Cc1ccc2c(n1)cccc2c1cc2CN(CCc2n(c1=O)CC1CC1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C29H30N4O3/c1-17(2)27-14-25(31-36-27)29(35)32-12-11-26-20(16-32)13-23(28(34)33(26)15-19-8-9-19)21-5-4-6-24-22(21)10-7-18(3)30-24/h4-7,10,13-14,17,19H,8-9,11-12,15-16H2,1-3H3
• InChIKey: OEGOQUZNUXLVQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-6-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-6-(5-isopropyl-1,2-oxazole-3-carbonyl)-3-(2-methylquinolin-5-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-6-[(5-isopropyl-3-isoxazolyl)carbonyl]-3-(2-methyl-5-quinolinyl)-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): 3.2791555
• LogD (pH = 7.4): 3.3014925
• Log P: 3.301785
• 摩尔折射率: 139.7563 cm^3
• 极化性: 53.275356 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 4.0
• LOG S: -7.01
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4