1-methyl-3-(4-phenyl-1,2,3-thiadiazol-5-yl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

• ChemBase编号: 482066
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(c(nns1)c1ccccc1)NC(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Nc1snnc1c1ccccc1
• InChI: InChI=1S/C18H19N5O2S/c1-23(11-14-13-9-5-6-10-15(13)25-21-14)18(24)19-17-16(20-22-26-17)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,19,24)
• InChIKey: IUTGCWJELJJSDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.448134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4993625
• LogD (pH = 7.4): 3.495734
• Log P: 3.4994104
• 摩尔折射率: 100.6593 cm^3
• 极化性: 38.15024 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.12
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4