(2E)-N-({7-[3-(4-methoxyphenyl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 389624
• 分子式: C27H29N3O3S
• 平均质量: 475.60246
• 单一同位素质量: 475.1929628
• SMILES: N1(C(=O)CCc2ccc(cc2)OC)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)/C=C/c1cccs1)C
• InChI: InChI=1S/C27H29N3O3S/c1-19-25(17-29-26(31)11-10-23-4-3-15-34-23)24-13-14-30(18-21(24)16-28-19)27(32)12-7-20-5-8-22(33-2)9-6-20/h3-6,8-11,15-16H,7,12-14,17-18H2,1-2H3,(H,29,31)/b11-10+
• InChIKey: XCPWGVNHJWAJQN-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({7-[3-(4-methoxyphenyl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-({7-[3-(4-methoxyphenyl)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-({7-[3-(4-methoxyphenyl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.246184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2624683
• LogD (pH = 7.4): 3.4306154
• Log P: 3.4332888
• 摩尔折射率: 135.6255 cm^3
• 极化性: 51.477783 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -6.63
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7