1,4,6-trimethyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 362130
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)Nc1c(c2c(s1)CCCC2)C(=O)NC
• Canonical SMILES: CNC(=O)c1c(sc2c1CCCC2)NC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C19H23N3O3S/c1-10-9-11(2)22(4)19(25)14(10)17(24)21-18-15(16(23)20-3)12-7-5-6-8-13(12)26-18/h9H,5-8H2,1-4H3,(H,20,23)(H,21,24)
• InChIKey: QHADLZJBFMLTKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,4,6-trimethyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-oxopyridine-3-carboxamide
• 别名: 1,4,6-trimethyl-N-{3-[(methylamino)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.100712
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9629545
• LogD (pH = 7.4): 2.9621437
• Log P: 2.9629648
• 摩尔折射率: 105.0558 cm^3
• 极化性: 37.967045 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.71
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 3