1-cyclopentyl-3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-methylurea

• ChemBase编号: 599194
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: c1(nc(sc1C)C)C(N(C(=O)NC1CCCC1)C)C
• Canonical SMILES: CC(c1nc(sc1C)C)N(C(=O)NC1CCCC1)C
• InChI: InChI=1S/C14H23N3OS/c1-9(13-10(2)19-11(3)15-13)17(4)14(18)16-12-7-5-6-8-12/h9,12H,5-8H2,1-4H3,(H,16,18)
• InChIKey: HQOPOPABUPGSJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-methylurea
• IUPAC传统名: 1-cyclopentyl-3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-methylurea
• 别名: N'-cyclopentyl-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 15.1028805
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4610457
• LogD (pH = 7.4): 2.4642823
• Log P: 2.4643238
• 摩尔折射率: 77.5356 cm^3
• 极化性: 29.827534 Å^3
• 极化表面积: 45.23 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: 2.44
• LOG S: -3.34
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3