7-chloro-4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 479268
• 分子式: C16H16ClN3O2
• 平均质量: 317.77014
• 单一同位素质量: 317.09310445
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)Cl)cc(n[nH]1)C1CC1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H16ClN3O2/c17-12-3-4-15-11(7-12)9-20(5-6-22-15)16(21)14-8-13(18-19-14)10-1-2-10/h3-4,7-8,10H,1-2,5-6,9H2,(H,18,19)
• InChIKey: JQYAUXURQVOHPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 9.680171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4057946
• LogD (pH = 7.4): 2.4036937
• Log P: 2.4059114
• 摩尔折射率: 84.397 cm^3
• 极化性: 31.661839 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.86
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2