9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 747607
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCNC3)C)cccc2OC
• Canonical SMILES: COc1cc(cc2c1OCCNC2)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C21H22N2O3/c1-13-9-17(23-20-16(13)5-4-6-18(20)24-2)14-10-15-12-22-7-8-26-21(15)19(11-14)25-3/h4-6,9-11,22H,7-8,12H2,1-3H3
• InChIKey: GXHZCYPDHGNCMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• 别名: 9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6695224
• LogD (pH = 7.4): 2.2728631
• Log P: 3.5912077
• 摩尔折射率: 100.4533 cm^3
• 极化性: 41.747784 Å^3
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.09
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 3