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

• ChemBase编号: 856497
• 分子式: C27H26N2O3
• 平均质量: 426.50694
• 单一同位素质量: 426.1943427
• SMILES: c12c(c(cc(c1)c1cc3c(nc1)cccc3)OC)OCCN(C2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccc(c1)OC)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C27H26N2O3/c1-30-24-8-5-6-19(12-24)17-29-10-11-32-27-23(18-29)14-21(15-26(27)31-2)22-13-20-7-3-4-9-25(20)28-16-22/h3-9,12-16H,10-11,17-18H2,1-2H3
• InChIKey: QASJFLQNIXGBMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[(3-methoxyphenyl)methyl]-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[(3-methoxyphenyl)methyl]-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-(3-methoxybenzyl)-7-(3-quinolinyl)-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): 3.0918124
• LogD (pH = 7.4): 4.5884604
• Log P: 4.799457
• 摩尔折射率: 125.6914 cm^3
• 极化性: 51.460983 Å^3
• 极化表面积: 43.82 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: 5.2
• LOG S: -4.68
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 3