N-cyclohexyl-3-{[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]formamido}propanamide

• ChemBase编号: 540874
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCCC(=O)NC2CCCCC2)cc1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C18H24N6O2/c1-24-22-17(21-23-24)13-7-9-14(10-8-13)18(26)19-12-11-16(25)20-15-5-3-2-4-6-15/h7-10,15H,2-6,11-12H2,1H3,(H,19,26)(H,20,25)
• InChIKey: RLUZFUHTTLUAPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]formamido}propanamide
• IUPAC传统名: N-cyclohexyl-3-{[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]formamido}propanamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-4-(2-methyl-2H-tetrazol-5-yl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.229398
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0565977
• LogD (pH = 7.4): 2.056598
• Log P: 2.056598
• 摩尔折射率: 121.1284 cm^3
• 极化性: 37.33021 Å^3
• 极化表面积: 101.8 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: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.14
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 6