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

• ChemBase编号: 569058
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: N1(Cc2c(c(c(cc2)OC)C)OC)Cc2c(OC(C1)C)cccc2
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C20H25NO3/c1-14-11-21(12-16-7-5-6-8-19(16)24-14)13-17-9-10-18(22-3)15(2)20(17)23-4/h5-10,14H,11-13H2,1-4H3
• InChIKey: DPNWFJFWDOJSNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.86
• 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: 4.75

JChem

• 摩尔折射率: 96.0939 cm^3
• 极化性: 37.40432 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): 2.046068
• LogD (pH = 7.4): 3.6319957
• Log P: 3.9245734