5-(1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 783159
• 分子式: C19H22N2O2S2
• 平均质量: 374.52018
• 单一同位素质量: 374.11226995
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N)cc3)CCC2)sc2c(c1)CCCCC2
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C19H22N2O2S2/c20-18(22)16-9-8-15(25-16)13-6-4-10-21(13)19(23)17-11-12-5-2-1-3-7-14(12)24-17/h8-9,11,13H,1-7,10H2,(H2,20,22)
• InChIKey: DDARJRLMNVAMQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490463
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.299381
• LogD (pH = 7.4): 4.299381
• Log P: 4.299381
• 摩尔折射率: 101.4172 cm^3
• 极化性: 37.927654 Å^3
• 极化表面积: 63.4 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: 2
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.05
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 3