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

• ChemBase编号: 481315
• 分子式: C19H22ClNO3
• 平均质量: 347.83588
• 单一同位素质量: 347.12882125
• SMILES: N1(Cc2c(c(c(cc2)OC)OC)Cl)Cc2c(OC(C1)C)cccc2
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C19H22ClNO3/c1-13-10-21(11-14-6-4-5-7-16(14)24-13)12-15-8-9-17(22-2)19(23-3)18(15)20/h4-9,13H,10-12H2,1-3H3
• InChIKey: XLYHXVZGRSQBHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8738284
• LogD (pH = 7.4): 3.9498453
• Log P: 4.015197
• 摩尔折射率: 95.8575 cm^3
• 极化性: 37.524124 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -2.55
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 2