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

• ChemBase编号: 316076
• 分子式: C24H22FN3O2S
• 平均质量: 435.5137832
• 单一同位素质量: 435.14167618
• SMILES: N1(C(=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)c1ccc(cc1)F)/C=C/c1cccs1
• InChI: InChI=1S/C24H22FN3O2S/c1-16-22(14-27-23(29)9-8-20-3-2-12-31-20)21-10-11-28(15-18(21)13-26-16)24(30)17-4-6-19(25)7-5-17/h2-9,12-13H,10-11,14-15H2,1H3,(H,27,29)/b9-8+
• InChIKey: NDLNDNNDTYEVOA-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[7-(4-fluorobenzoyl)-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-fluorobenzoyl)-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-fluorobenzoyl)-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: 14.959312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1381319
• LogD (pH = 7.4): 3.306255
• Log P: 3.308928
• 摩尔折射率: 120.7263 cm^3
• 极化性: 44.737152 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -6.77
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5