N-({7-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-5-methylthiophene-2-carboxamide

• ChemBase编号: 595627
• 分子式: C27H31N3O4S
• 平均质量: 493.61774
• 单一同位素质量: 493.20352749
• SMILES: N1(C(=O)CCc2cc(c(cc2)OC)OC)Cc2c(c(CNC(=O)c3sc(cc3)C)c(nc2)C)CC1
• Canonical SMILES: COc1cc(CCC(=O)N2CCc3c(C2)cnc(c3CNC(=O)c2ccc(s2)C)C)ccc1OC
• InChI: InChI=1S/C27H31N3O4S/c1-17-5-9-25(35-17)27(32)29-15-22-18(2)28-14-20-16-30(12-11-21(20)22)26(31)10-7-19-6-8-23(33-3)24(13-19)34-4/h5-6,8-9,13-14H,7,10-12,15-16H2,1-4H3,(H,29,32)
• InChIKey: IBWQWHDRLXZDNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-({7-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-5-methylthiophene-2-carboxamide
• 别名: N-({7-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.481926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.245402
• LogD (pH = 7.4): 3.4135475
• Log P: 3.4162207
• 摩尔折射率: 137.3993 cm^3
• 极化性: 52.059307 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -6.47
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6