1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 478806
• 分子式: C16H18ClN5O2S
• 平均质量: 379.86442
• 单一同位素质量: 379.08697352
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)NC(=O)NCCc1sc(c(n1)C)Cl)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)n(C)c(=O)n2C)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C16H18ClN5O2S/c1-9-14(17)25-13(19-9)6-7-18-15(23)20-10-4-5-11-12(8-10)22(3)16(24)21(11)2/h4-5,8H,6-7H2,1-3H3,(H2,18,20,23)
• InChIKey: UKDVAIUVEBPYQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• 别名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-N'-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.400239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9580779
• LogD (pH = 7.4): 1.9581043
• Log P: 1.958105
• 摩尔折射率: 97.0666 cm^3
• 极化性: 36.48231 Å^3
• 极化表面积: 77.57 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: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.48
• 极化表面积: 80.95 Å^2
• 可自由旋转的化学键: 4