N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 820269
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(nnc1)CNC(=O)C1Cc2c(OCC1)cccc2)C1CCCCC1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C20H26N4O2/c25-20(16-10-11-26-18-9-5-4-6-15(18)12-16)21-13-19-23-22-14-24(19)17-7-2-1-3-8-17/h4-6,9,14,16-17H,1-3,7-8,10-13H2,(H,21,25)
• InChIKey: SHXJASRPWNYSLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.312606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1256309
• LogD (pH = 7.4): 2.125741
• Log P: 2.125743
• 摩尔折射率: 101.0131 cm^3
• 极化性: 38.30399 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.09
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4