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

• ChemBase编号: 687895
• 分子式: C16H19ClN4O3
• 平均质量: 350.80006
• 单一同位素质量: 350.11456817
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: COc1nn(c(c1NC(=O)N1CCOc2c(C1)cc(Cl)cc2)C)C
• InChI: InChI=1S/C16H19ClN4O3/c1-10-14(15(23-3)19-20(10)2)18-16(22)21-6-7-24-13-5-4-12(17)8-11(13)9-21/h4-5,8H,6-7,9H2,1-3H3,(H,18,22)
• InChIKey: JVWFPEOAXJJJBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.320069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.388278
• LogD (pH = 7.4): 2.3877962
• Log P: 2.388292
• 摩尔折射率: 104.1325 cm^3
• 极化性: 34.3642 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.58
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 2