3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea

• ChemBase编号: 732164
• 分子式: C16H23N5OS2
• 平均质量: 365.51672
• 单一同位素质量: 365.13440238
• SMILES: s1c(NC(=O)N(Cc2nc3c(s2)CCCC3)C)nnc1C(C)(C)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)CCCC2)C)Nc1nnc(s1)C(C)(C)C
• InChI: InChI=1S/C16H23N5OS2/c1-16(2,3)13-19-20-14(24-13)18-15(22)21(4)9-12-17-10-7-5-6-8-11(10)23-12/h5-9H2,1-4H3,(H,18,20,22)
• InChIKey: UKDWNOUFIUQYOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.285673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.621289
• LogD (pH = 7.4): 3.6211603
• Log P: 3.621702
• 摩尔折射率: 98.4832 cm^3
• 极化性: 36.326797 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.42
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4