2-[(3-chlorophenyl)methyl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 628240
• 分子式: C19H16ClN5O2S
• 平均质量: 413.88064
• 单一同位素质量: 413.07132346
• SMILES: n1c(oc2c1ccc(C(=O)NCCSc1ncn[nH]1)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C19H16ClN5O2S/c20-14-3-1-2-12(8-14)9-17-24-15-5-4-13(10-16(15)27-17)18(26)21-6-7-28-19-22-11-23-25-19/h1-5,8,10-11H,6-7,9H2,(H,21,26)(H,22,23,25)
• InChIKey: FGGNYKLWNQDKAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-chlorobenzyl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 7.407512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4225729
• LogD (pH = 7.4): 3.1408198
• Log P: 3.427798
• 摩尔折射率: 110.0515 cm^3
• 极化性: 42.17083 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.12
• LOG S: -6.24
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7