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

• ChemBase编号: 380309
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)CCOC)C)cccc2OC
• Canonical SMILES: COCCN1CCOc2c(C1)cc(cc2OC)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C24H28N2O4/c1-16-12-20(25-23-19(16)6-5-7-21(23)28-3)17-13-18-15-26(8-10-27-2)9-11-30-24(18)22(14-17)29-4/h5-7,12-14H,8-11,15H2,1-4H3
• InChIKey: PVVCGMYDJONYLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-4-(2-methoxyethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-4-(2-methoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-(2-methoxyethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1509883
• LogD (pH = 7.4): 3.6837032
• Log P: 3.92728
• 摩尔折射率: 116.7915 cm^3
• 极化性: 47.94184 Å^3
• 极化表面积: 53.05 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: 6
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.71
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 6