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

• ChemBase编号: 463680
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: N1(Cc2c(OC(C1)C)cccc2)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2CC(C)Oc3c(C2)cccc3)cc(c1OC)OC
• InChI: InChI=1S/C20H25NO4/c1-14-11-21(13-16-7-5-6-8-17(16)25-14)12-15-9-18(22-2)20(24-4)19(10-15)23-3/h5-10,14H,11-13H2,1-4H3
• InChIKey: KPYRKQLXJUEJIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6533555
• LogD (pH = 7.4): 3.0789201
• Log P: 3.2534807
• 摩尔折射率: 97.5159 cm^3
• 极化性: 38.151604 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -2.51
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 2