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

• ChemBase编号: 556937
• 分子式: C22H29NO4
• 平均质量: 371.46996
• 单一同位素质量: 371.20965841
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)CC(C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CC(C)C)c1cccc(c1OC)OC
• InChI: InChI=1S/C22H29NO4/c1-15(2)13-23-9-10-27-21-17(14-23)11-16(12-20(21)25-4)18-7-6-8-19(24-3)22(18)26-5/h6-8,11-12,15H,9-10,13-14H2,1-5H3
• InChIKey: BTLJORUUAPAJGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2,3-dimethoxyphenyl)-4-isobutyl-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): 1.311407
• LogD (pH = 7.4): 3.0844383
• Log P: 4.003961
• 摩尔折射率: 107.3649 cm^3
• 极化性: 43.20813 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: 4.49
• LOG S: -3.29
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 2