N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1-benzoxepine-4-carboxamide

• ChemBase编号: 655698
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(cnnc1)[C@@H]1CC[C@@H](NC(=O)C2=Cc3c(OC=C2)cccc3)CC1
• Canonical SMILES: O=C(C1=Cc2ccccc2OC=C1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C19H20N4O2/c24-19(15-9-10-25-18-4-2-1-3-14(18)11-15)22-16-5-7-17(8-6-16)23-12-20-21-13-23/h1-4,9-13,16-17H,5-8H2,(H,22,24)/t16-,17-
• InChIKey: YCFZALYWMZXYQF-QAQDUYKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.055995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3780111
• LogD (pH = 7.4): 1.3782711
• Log P: 1.3782743
• 摩尔折射率: 97.5087 cm^3
• 极化性: 36.05074 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.6
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3