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

• ChemBase编号: 435807
• 分子式: C27H26N2O2
• 平均质量: 410.50754
• 单一同位素质量: 410.19942808
• SMILES: c12c(c(cc(c1)c1cc3c(nc1)cccc3)OC)OCCN(C2)Cc1cc(ccc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccc(c1)C)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C27H26N2O2/c1-19-6-5-7-20(12-19)17-29-10-11-31-27-24(18-29)14-22(15-26(27)30-2)23-13-21-8-3-4-9-25(21)28-16-23/h3-9,12-16H,10-11,17-18H2,1-2H3
• InChIKey: CXCIVTJNXRTARL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[(3-methylphenyl)methyl]-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[(3-methylphenyl)methyl]-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-(3-methylbenzyl)-7-(3-quinolinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.342211
• LogD (pH = 7.4): 5.037068
• Log P: 5.4705496
• 摩尔折射率: 124.2694 cm^3
• 极化性: 50.76325 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.78
• LOG S: -5.49
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3