N-({7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)oxane-4-carboxamide

• ChemBase编号: 450790
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: N1(C(=O)C2(c3ccc(cc3)OC)CCCC2)Cc2c(c(CNC(=O)C3CCOCC3)c(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)C1CCOCC1)C
• InChI: InChI=1S/C29H37N3O4/c1-20-26(18-31-27(33)21-10-15-36-16-11-21)25-9-14-32(19-22(25)17-30-20)28(34)29(12-3-4-13-29)23-5-7-24(35-2)8-6-23/h5-8,17,21H,3-4,9-16,18-19H2,1-2H3,(H,31,33)
• InChIKey: HOGNZHXHVMBCEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)oxane-4-carboxamide
• IUPAC传统名: N-({7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)oxane-4-carboxamide
• 别名: N-[(7-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -4.5
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.15

JChem

• 摩尔折射率: 138.9444 cm^3
• 极化性: 53.68422 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.1363125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4909878
• LogD (pH = 7.4): 2.6591508
• Log P: 2.6618245