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

• ChemBase编号: 331330
• 分子式: C27H26FN3O3S
• 平均质量: 491.5770432
• 单一同位素质量: 491.16789093
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)CCC(=O)c1ccc(cc1)F)/C=C/c1cccs1
• InChI: InChI=1S/C27H26FN3O3S/c1-18-24(16-30-26(33)10-8-22-3-2-14-35-22)23-12-13-31(17-20(23)15-29-18)27(34)11-9-25(32)19-4-6-21(28)7-5-19/h2-8,10,14-15H,9,11-13,16-17H2,1H3,(H,30,33)/b10-8+
• InChIKey: HLVXHOXCOCFLAZ-CSKARUKUSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({7-[4-(4-fluorophenyl)-4-oxobutanoyl]-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-[4-(4-fluorophenyl)-4-oxobutanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-({7-[4-(4-fluorophenyl)-4-oxobutanoyl]-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: 14.804174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.863035
• LogD (pH = 7.4): 3.0311818
• Log P: 3.0338552
• 摩尔折射率: 134.7662 cm^3
• 极化性: 50.539463 Å^3
• 极化表面积: 79.37 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: 2.99
• LOG S: -6.76
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 8