7-chloro-N-(dimethyl-1H-1,2,4-triazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

• ChemBase编号: 731445
• 分子式: C14H16ClN5O2
• 平均质量: 321.76214
• 单一同位素质量: 321.09925246
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C14H16ClN5O2/c1-9-16-13(18-19(9)2)17-14(21)20-5-6-22-12-4-3-11(15)7-10(12)8-20/h3-4,7H,5-6,8H2,1-2H3,(H,17,18,21)
• InChIKey: ZOAMTOLAJFJKJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-(dimethyl-1H-1,2,4-triazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide
• IUPAC传统名: 7-chloro-N-(dimethyl-1,2,4-triazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
• 别名: 7-chloro-N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.639386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8672749
• LogD (pH = 7.4): 1.8672518
• Log P: 1.8672755
• 摩尔折射率: 95.7669 cm^3
• 极化性: 30.981262 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.31
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 1