7-(3,4-dimethoxyphenyl)-9-methoxy-4-(propan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 427289
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: c12c(c(cc(c2)c2cc(c(cc2)OC)OC)OC)OCCN(C1)C(C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(C)C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H27NO4/c1-14(2)22-8-9-26-21-17(13-22)10-16(12-20(21)25-5)15-6-7-18(23-3)19(11-15)24-4/h6-7,10-12,14H,8-9,13H2,1-5H3
• InChIKey: UWIJNTICAXRIHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(propan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,4-dimethoxyphenyl)-4-isopropyl-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,4-dimethoxyphenyl)-4-isopropyl-9-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): 1.1086531
• LogD (pH = 7.4): 2.8673062
• Log P: 3.533041
• 摩尔折射率: 102.7881 cm^3
• 极化性: 41.35769 Å^3
• 极化表面积: 40.16 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: 5
• 质子供体: 0
• Log P: 4.43
• LOG S: -2.68
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 1