1-(2-chloropyridin-3-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea

• ChemBase编号: 723444
• 分子式: C14H15ClN4OS
• 平均质量: 322.8131
• 单一同位素质量: 322.0655098
• SMILES: n1c2c(sc1CNC(=O)Nc1c(nccc1)Cl)CCCC2
• Canonical SMILES: O=C(Nc1cccnc1Cl)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C14H15ClN4OS/c15-13-10(5-3-7-16-13)19-14(20)17-8-12-18-9-4-1-2-6-11(9)21-12/h3,5,7H,1-2,4,6,8H2,(H2,17,19,20)
• InChIKey: SCUGXQBSYOVUOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloropyridin-3-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
• IUPAC传统名: 1-(2-chloropyridin-3-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
• 别名: N-(2-chloropyridin-3-yl)-N'-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.347669
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.622262
• LogD (pH = 7.4): 2.6226263
• Log P: 2.622678
• 摩尔折射率: 84.3481 cm^3
• 极化性: 31.313402 Å^3
• 极化表面积: 66.91 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: 3.44
• LOG S: -4.49
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3