N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-5-(methoxymethyl)thiophene-2-carboxamide

• ChemBase编号: 381955
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N1(C(=O)CC(NC(=O)c2sc(cc2)COC)C1)C1CCCCCC1
• Canonical SMILES: COCc1ccc(s1)C(=O)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C18H26N2O3S/c1-23-12-15-8-9-16(24-15)18(22)19-13-10-17(21)20(11-13)14-6-4-2-3-5-7-14/h8-9,13-14H,2-7,10-12H2,1H3,(H,19,22)
• InChIKey: WGPWBDKJGNEWLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-5-(methoxymethyl)thiophene-2-carboxamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-5-(methoxymethyl)thiophene-2-carboxamide
• 别名: N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-5-(methoxymethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.992711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4561465
• LogD (pH = 7.4): 2.4561465
• Log P: 2.4561465
• 摩尔折射率: 93.9902 cm^3
• 极化性: 36.2534 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: 3.23
• LOG S: -4.18
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4