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

• ChemBase编号: 405289
• 分子式: C26H29N3O5
• 平均质量: 463.52556
• 单一同位素质量: 463.21072104
• SMILES: N1(C(=O)CCc2cc(c(cc2)OC)OC)Cc2c(c(CNC(=O)c3occc3)c(nc2)C)CC1
• Canonical SMILES: COc1cc(CCC(=O)N2CCc3c(C2)cnc(c3CNC(=O)c2ccco2)C)ccc1OC
• InChI: InChI=1S/C26H29N3O5/c1-17-21(15-28-26(31)23-5-4-12-34-23)20-10-11-29(16-19(20)14-27-17)25(30)9-7-18-6-8-22(32-2)24(13-18)33-3/h4-6,8,12-14H,7,9-11,15-16H2,1-3H3,(H,28,31)
• InChIKey: BFWBPGTYEPWXNW-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)furan-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)furan-2-carboxamide
• 别名: N-({7-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.937312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7469076
• LogD (pH = 7.4): 1.9150518
• Log P: 1.9177252
• 摩尔折射率: 127.844 cm^3
• 极化性: 48.509243 Å^3
• 极化表面积: 93.9 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: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -5.12
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6