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

• ChemBase编号: 321454
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CC)Oc2c(C1)cc(OC)cc2
• InChI: InChI=1S/C20H25NO3/c1-4-17-14-21(12-15-6-5-7-18(10-15)22-2)13-16-11-19(23-3)8-9-20(16)24-17/h5-11,17H,4,12-14H2,1-3H3
• InChIKey: JMQHXMCEZJSAOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-methoxy-4-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-ethyl-7-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-ethyl-7-methoxy-4-(3-methoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.872256
• LogD (pH = 7.4): 3.5373752
• Log P: 3.9336743
• 摩尔折射率: 95.5767 cm^3
• 极化性: 37.47958 Å^3
• 极化表面积: 30.93 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -2.54
• 极化表面积: 30.93 Å^2