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

• ChemBase编号: 359649
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(n(nc1C)CCNC(=O)C1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCn1nc(nc1C)C
• InChI: InChI=1S/C17H22N4O2/c1-12-19-13(2)21(20-12)9-8-18-17(22)15-7-10-23-16-6-4-3-5-14(16)11-15/h3-6,15H,7-11H2,1-2H3,(H,18,22)
• InChIKey: GJRJHQUGJBWVCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.257755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5696013
• LogD (pH = 7.4): 1.5705194
• Log P: 1.5705311
• 摩尔折射率: 99.2232 cm^3
• 极化性: 33.428463 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: 1.06
• LOG S: -2.4
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4