1-(2-methyl-1H-1,3-benzodiazol-6-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

• ChemBase编号: 847347
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c12nc(sc1CCCC2NC(=O)Nc1cc2[nH]c(nc2cc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1nc(s2)C)Nc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C17H19N5OS/c1-9-18-12-7-6-11(8-14(12)19-9)21-17(23)22-13-4-3-5-15-16(13)20-10(2)24-15/h6-8,13H,3-5H2,1-2H3,(H,18,19)(H2,21,22,23)
• InChIKey: UAFQHLCUCXWIRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.364381
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5657984
• LogD (pH = 7.4): 2.336296
• Log P: 2.3716338
• 摩尔折射率: 93.7801 cm^3
• 极化性: 36.26376 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.14
• LOG S: -3.51
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 2