N-{[7-(2,3-dimethoxybenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-3-yl)acetamide

• ChemBase编号: 342435
• 分子式: C25H27N3O4S
• 平均质量: 465.56458
• 单一同位素质量: 465.17222736
• SMILES: C(=O)(c1c(c(OC)ccc1)OC)N1Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCc2c(C1)cnc(c2CNC(=O)Cc1cscc1)C
• InChI: InChI=1S/C25H27N3O4S/c1-16-21(13-27-23(29)11-17-8-10-33-15-17)19-7-9-28(14-18(19)12-26-16)25(30)20-5-4-6-22(31-2)24(20)32-3/h4-6,8,10,12,15H,7,9,11,13-14H2,1-3H3,(H,27,29)
• InChIKey: WMZQDBBKLKHMKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.720845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0225387
• LogD (pH = 7.4): 2.1906786
• Log P: 2.193352
• 摩尔折射率: 127.9579 cm^3
• 极化性: 48.44721 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: 2.15
• LOG S: -5.37
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5