2-[(3-chlorophenyl)methyl]-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 631002
• 分子式: C19H17ClN6O2S
• 平均质量: 428.89528
• 单一同位素质量: 428.08222249
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cc2oc(nc2cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C19H17ClN6O2S/c1-26-19(23-24-25-26)29-8-7-21-18(27)13-5-6-15-16(11-13)28-17(22-15)10-12-3-2-4-14(20)9-12/h2-6,9,11H,7-8,10H2,1H3,(H,21,27)
• InChIKey: VZGIDXFMTZCSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-chlorobenzyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.449329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.189597
• LogD (pH = 7.4): 3.1895995
• Log P: 3.1895995
• 摩尔折射率: 124.6666 cm^3
• 极化性: 43.095196 Å^3
• 极化表面积: 98.73 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: 7
• 质子供体: 1
• Log P: 3.52
• LOG S: -6.49
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7