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

• ChemBase编号: 717425
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1(NC(=O)N2Cc3c(OCC2)ccc(c3)Cl)c(c(nn1C)CC)CC
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)N1CCOc2c(C1)cc(Cl)cc2)C
• InChI: InChI=1S/C18H23ClN4O2/c1-4-14-15(5-2)21-22(3)17(14)20-18(24)23-8-9-25-16-7-6-13(19)10-12(16)11-23/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,20,24)
• InChIKey: OGBYSKKWBIDXRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.722409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6307504
• LogD (pH = 7.4): 3.6311264
• Log P: 3.6311314
• 摩尔折射率: 110.32 cm^3
• 极化性: 37.2376 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.0
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3