N-(1-carbamoylcycloheptyl)-2,5-dimethyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 734889
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: c1(nc(sc1C)C)C(=O)NC1(C(=O)N)CCCCCC1
• Canonical SMILES: O=C(c1nc(sc1C)C)NC1(CCCCCC1)C(=O)N
• InChI: InChI=1S/C14H21N3O2S/c1-9-11(16-10(2)20-9)12(18)17-14(13(15)19)7-5-3-4-6-8-14/h3-8H2,1-2H3,(H2,15,19)(H,17,18)
• InChIKey: DBHMFPYPJYVQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcycloheptyl)-2,5-dimethyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(1-carbamoylcycloheptyl)-2,5-dimethyl-1,3-thiazole-4-carboxamide
• 别名: N-[1-(aminocarbonyl)cycloheptyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.122039
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0041432
• LogD (pH = 7.4): 2.0041578
• Log P: 2.0041578
• 摩尔折射率: 77.9283 cm^3
• 极化性: 29.747406 Å^3
• 极化表面积: 85.08 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: 0.99
• LOG S: -2.2
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 3