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

• ChemBase编号: 686067
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C(=O)C1OCCC1)C3)C)cccc2OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCCO1)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C26H28N2O5/c1-16-12-20(27-24-19(16)6-4-7-21(24)30-2)17-13-18-15-28(26(29)22-8-5-10-32-22)9-11-33-25(18)23(14-17)31-3/h4,6-7,12-14,22H,5,8-11,15H2,1-3H3
• InChIKey: MAJCWJBHPPOBOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-4-(oxolane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-4-(oxolane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(8-methoxy-4-methyl-2-quinolinyl)-4-(tetrahydro-2-furanylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 19.88644
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.643838
• LogD (pH = 7.4): 3.6447701
• Log P: 3.644782
• 摩尔折射率: 123.7589 cm^3
• 极化性: 50.54279 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.41
• LOG S: -3.88
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 2