N-({7-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 408007
• 分子式: C26H27N3O4S
• 平均质量: 477.57528
• 单一同位素质量: 477.17222736
• SMILES: N1(C(=O)/C=C/c2cc(c(cc2)OC)OC)Cc2c(c(CNC(=O)c3sccc3)c(nc2)C)CC1
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CCc3c(C2)cnc(c3CNC(=O)c2cccs2)C)ccc1OC
• InChI: InChI=1S/C26H27N3O4S/c1-17-21(15-28-26(31)24-5-4-12-34-24)20-10-11-29(16-19(20)14-27-17)25(30)9-7-18-6-8-22(32-2)23(13-18)33-3/h4-9,12-14H,10-11,15-16H2,1-3H3,(H,28,31)/b9-7+
• InChIKey: IZDAUAYSSPALKV-VQHVLOKHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.066339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.680088
• LogD (pH = 7.4): 2.8482106
• Log P: 2.8508835
• 摩尔折射率: 133.4363 cm^3
• 极化性: 50.127533 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -6.45
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5