5-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-phenylthiophene-3-carboxamide

• ChemBase编号: 753214
• 分子式: C22H23N3OS
• 平均质量: 377.50252
• 单一同位素质量: 377.15618337
• SMILES: c1(c(c(sc1)C)c1ccccc1)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1csc(c1c1ccccc1)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C22H23N3OS/c1-14-19(18-8-9-23-10-17(18)11-24-14)12-25-22(26)20-13-27-15(2)21(20)16-6-4-3-5-7-16/h3-7,11,13,23H,8-10,12H2,1-2H3,(H,25,26)
• InChIKey: YGNDJYOTJXWAIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-phenylthiophene-3-carboxamide
• IUPAC传统名: 5-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-phenylthiophene-3-carboxamide
• 别名: 5-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-phenyl-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.221306
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32865536
• LogD (pH = 7.4): 1.8608978
• Log P: 3.3574984
• 摩尔折射率: 110.9362 cm^3
• 极化性: 43.0828 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.04
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4