4-[(3-ethoxy-4-methoxyphenyl)methyl]-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 486604
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: N1(Cc2c(OC(C1)C)cc(cc2)OC)Cc1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CC(C)Oc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C21H27NO4/c1-5-25-21-10-16(6-9-19(21)24-4)13-22-12-15(2)26-20-11-18(23-3)8-7-17(20)14-22/h6-11,15H,5,12-14H2,1-4H3
• InChIKey: QNIXJRKQCUNXQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-ethoxy-4-methoxyphenyl)methyl]-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3-ethoxy-4-methoxyphenyl)methyl]-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-ethoxy-4-methoxybenzyl)-8-methoxy-2-methyl-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): 2.031224
• LogD (pH = 7.4): 3.442847
• Log P: 3.6102886
• 摩尔折射率: 102.2645 cm^3
• 极化性: 39.99168 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: -2.71
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 2