4-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 601859
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCC1CN(Cc2ccc(c(c2)OC)OC)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C21H27NO4/c1-5-17-14-22(12-15-6-8-20(24-3)21(10-15)25-4)13-16-11-18(23-2)7-9-19(16)26-17/h6-11,17H,5,12-14H2,1-4H3
• InChIKey: GJUZIIYRHDBUBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3,4-dimethoxybenzyl)-2-ethyl-7-methoxy-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): 2.0017703
• LogD (pH = 7.4): 3.533058
• Log P: 3.7760031
• 摩尔折射率: 102.0399 cm^3
• 极化性: 39.990913 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.52
• LOG S: -2.32
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 2