4-[(4-chlorophenyl)methyl]-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 493974
• 分子式: C17H18ClNO
• 平均质量: 287.78392
• 单一同位素质量: 287.10769188
• SMILES: N1(Cc2c(OC(C1)C)cccc2)Cc1ccc(Cl)cc1
• Canonical SMILES: CC1CN(Cc2ccc(cc2)Cl)Cc2c(O1)cccc2
• InChI: InChI=1S/C17H18ClNO/c1-13-10-19(11-14-6-8-16(18)9-7-14)12-15-4-2-3-5-17(15)20-13/h2-9,13H,10-12H2,1H3
• InChIKey: DJINWMAUOCIKBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chlorophenyl)methyl]-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(4-chlorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(4-chlorobenzyl)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6156316
• LogD (pH = 7.4): 4.112869
• Log P: 4.330539
• 摩尔折射率: 82.9311 cm^3
• 极化性: 32.465054 Å^3
• 极化表面积: 12.47 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: 2
• 质子供体: 0
• Log P: 4.96
• LOG S: -3.35
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2