1-(2-chloro-4,6-dimethylphenyl)-3-cyclopropyl-3-(1,3-thiazol-2-ylmethyl)urea

• ChemBase编号: 831688
• 分子式: C16H18ClN3OS
• 平均质量: 335.85162
• 单一同位素质量: 335.08591089
• SMILES: C(=O)(Nc1c(cc(cc1C)C)Cl)N(C1CC1)Cc1nccs1
• Canonical SMILES: Cc1cc(C)c(c(c1)Cl)NC(=O)N(C1CC1)Cc1nccs1
• InChI: InChI=1S/C16H18ClN3OS/c1-10-7-11(2)15(13(17)8-10)19-16(21)20(12-3-4-12)9-14-18-5-6-22-14/h5-8,12H,3-4,9H2,1-2H3,(H,19,21)
• InChIKey: NDOLMVHWBAMUHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4,6-dimethylphenyl)-3-cyclopropyl-3-(1,3-thiazol-2-ylmethyl)urea
• IUPAC传统名: 1-(2-chloro-4,6-dimethylphenyl)-3-cyclopropyl-3-(1,3-thiazol-2-ylmethyl)urea
• 别名: N'-(2-chloro-4,6-dimethylphenyl)-N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.322319
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.877454
• LogD (pH = 7.4): 3.8776398
• Log P: 3.8776472
• 摩尔折射率: 90.6375 cm^3
• 极化性: 33.95207 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.89
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4