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

• ChemBase编号: 727442
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cc2oc(nc2cc1)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)NCCSc1nnnn1C
• InChI: InChI=1S/C18H22N6O2S/c1-24-18(21-22-23-24)27-10-9-19-16(25)13-7-8-14-15(11-13)26-17(20-14)12-5-3-2-4-6-12/h7-8,11-12H,2-6,9-10H2,1H3,(H,19,25)
• InChIKey: CGRCNHBLYUFNSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.450747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.864714
• LogD (pH = 7.4): 2.864717
• Log P: 2.8647172
• 摩尔折射率: 116.3421 cm^3
• 极化性: 40.10369 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.95
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6