N-(2-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-methoxypropanamide

• ChemBase编号: 351850
• 分子式: C23H28N2O3S
• 平均质量: 412.54502
• 单一同位素质量: 412.18206377
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1Cc2c(CC1)ccc(NC(=O)CCOC)c2
• Canonical SMILES: COCCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C23H28N2O3S/c1-28-12-10-22(26)24-19-8-7-16-9-11-25(15-18(16)13-19)23(27)21-14-17-5-3-2-4-6-20(17)29-21/h7-8,13-14H,2-6,9-12,15H2,1H3,(H,24,26)
• InChIKey: GVESTQSPJDSUEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-methoxypropanamide
• IUPAC传统名: N-(2-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-3,4-dihydro-1H-isoquinolin-7-yl)-3-methoxypropanamide
• 别名: 3-methoxy-N-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.990707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.278345
• LogD (pH = 7.4): 4.278345
• Log P: 4.278345
• 摩尔折射率: 117.779 cm^3
• 极化性: 43.79495 Å^3
• 极化表面积: 58.64 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: 3.99
• LOG S: -6.24
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4