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

• ChemBase编号: 411485
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: N1(Cc2c(c(OC)ccc2)OC)Cc2c(OC(C1)C)cccc2
• Canonical SMILES: COc1c(cccc1OC)CN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C19H23NO3/c1-14-11-20(12-15-7-4-5-9-17(15)23-14)13-16-8-6-10-18(21-2)19(16)22-3/h4-10,14H,11-13H2,1-3H3
• InChIKey: XUWGXZIPVMDDSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,3-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): 1.6467327
• LogD (pH = 7.4): 3.1725335
• Log P: 3.411152
• 摩尔折射率: 91.0527 cm^3
• 极化性: 35.63828 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: 3.91
• LOG S: -2.44
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 2