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

• ChemBase编号: 452525
• 分子式: C19H22ClNO3
• 平均质量: 347.83588
• 单一同位素质量: 347.12882125
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)Cl)Cc2c(OC(C1)C)cccc2
• Canonical SMILES: COc1cc(CN2CC(C)Oc3c(C2)cccc3)c(cc1OC)Cl
• InChI: InChI=1S/C19H22ClNO3/c1-13-10-21(11-14-6-4-5-7-17(14)24-13)12-15-8-18(22-2)19(23-3)9-16(15)20/h4-9,13H,10-12H2,1-3H3
• InChIKey: PLWBCJOBVARDED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 95.8575 cm^3
• 极化性: 37.49797 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8842082
• LogD (pH = 7.4): 3.9513986
• Log P: 4.015197

Provided by Chembridge

• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 4.69
• LOG S: -2.52