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

• ChemBase编号: 326818
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: N1(Cc2c(OC(C1)C)cccc2)Cc1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C20H25NO3/c1-4-23-20-11-16(9-10-19(20)22-3)13-21-12-15(2)24-18-8-6-5-7-17(18)14-21/h5-11,15H,4,12-14H2,1-3H3
• InChIKey: WTKCXQUHBJWFNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-ethoxy-4-methoxybenzyl)-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): 1.8629948
• LogD (pH = 7.4): 3.4617043
• Log P: 3.7679598
• 摩尔折射率: 95.8013 cm^3
• 极化性: 37.48189 Å^3
• 极化表面积: 30.93 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: 4
• 质子供体: 0
• Log P: 4.43
• LOG S: -2.96
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 2