1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

• ChemBase编号: 402624
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c12nc(sc1CCCC2NC(=O)Nc1ccc(c2nc(no2)C)cc1)C
• Canonical SMILES: O=C(NC1CCCc2c1nc(s2)C)Nc1ccc(cc1)c1onc(n1)C
• InChI: InChI=1S/C18H19N5O2S/c1-10-19-17(25-23-10)12-6-8-13(9-7-12)21-18(24)22-14-4-3-5-15-16(14)20-11(2)26-15/h6-9,14H,3-5H2,1-2H3,(H2,21,22,24)
• InChIKey: VHGCGXMEBHZFSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
• IUPAC传统名: 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
• 别名: N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-N'-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 12.807407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5472832
• LogD (pH = 7.4): 3.5499551
• Log P: 3.5499911
• 摩尔折射率: 110.771 cm^3
• 极化性: 37.377613 Å^3
• 极化表面积: 92.94 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: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.42
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 3