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

• ChemBase编号: 838171
• 分子式: C20H24ClNO4
• 平均质量: 377.86186
• 单一同位素质量: 377.13938593
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)OC)Cc2c(OC(C1)C)ccc(c2)Cl
• Canonical SMILES: COc1cc(OC)c(cc1CN1CC(C)Oc2c(C1)cc(Cl)cc2)OC
• InChI: InChI=1S/C20H24ClNO4/c1-13-10-22(11-14-7-16(21)5-6-17(14)26-13)12-15-8-19(24-3)20(25-4)9-18(15)23-2/h5-9,13H,10-12H2,1-4H3
• InChIKey: JXOIVIILUHMJAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-methyl-4-[(2,4,5-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-2-methyl-4-[(2,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-2-methyl-4-(2,4,5-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): 3.0609446
• LogD (pH = 7.4): 3.829634
• Log P: 3.8575253
• 摩尔折射率: 102.3207 cm^3
• 极化性: 40.016174 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: 4.75
• LOG S: -2.79
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 2