7-chloro-4-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 508404
• 分子式: C15H17ClN2O2
• 平均质量: 292.76068
• 单一同位素质量: 292.09785547
• SMILES: c1(c(onc1C)C)CN1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)Cc1c(C)noc1C
• InChI: InChI=1S/C15H17ClN2O2/c1-10-14(11(2)20-17-10)9-18-5-6-19-15-4-3-13(16)7-12(15)8-18/h3-4,7H,5-6,8-9H2,1-2H3
• InChIKey: BVRKRFDUUFKPPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-[(3,5-dimethylisoxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6990719
• LogD (pH = 7.4): 2.5720043
• Log P: 2.609441
• 摩尔折射率: 79.6955 cm^3
• 极化性: 30.140402 Å^3
• 极化表面积: 38.5 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: 0
• Log P: 2.61
• LOG S: -2.56
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 2