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

• ChemBase编号: 820092
• 分子式: C21H21ClN2O2
• 平均质量: 368.85664
• 单一同位素质量: 368.1291556
• SMILES: c1(nc(c(o1)C)CN1Cc2c(OCC1)ccc(c2)Cl)c1c(C)cccc1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C21H21ClN2O2/c1-14-5-3-4-6-18(14)21-23-19(15(2)26-21)13-24-9-10-25-20-8-7-17(22)11-16(20)12-24/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: FKGIDXKDWFWTMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-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): 4.12235
• LogD (pH = 7.4): 4.661238
• Log P: 4.6750803
• 摩尔折射率: 113.992 cm^3
• 极化性: 40.39523 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.78
• LOG S: -4.25
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3