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

• ChemBase编号: 586086
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)C1CCN(CC1)CC)C)c(ccc2OC)OC
• Canonical SMILES: CCN1CCC(CC1)N1CCOc2c(C1)cc(cc2OC)c1cc(C)c2c(n1)c(OC)ccc2OC
• InChI: InChI=1S/C29H37N3O4/c1-6-31-11-9-22(10-12-31)32-13-14-36-29-21(18-32)16-20(17-26(29)35-5)23-15-19(2)27-24(33-3)7-8-25(34-4)28(27)30-23/h7-8,15-17,22H,6,9-14,18H2,1-5H3
• InChIKey: FNMHMHACRMBJGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.08623543
• LogD (pH = 7.4): 2.2076466
• Log P: 4.200198
• 摩尔折射率: 142.4109 cm^3
• 极化性: 57.94077 Å^3
• 极化表面积: 56.29 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: 7
• 质子供体: 0
• Log P: 5.51
• LOG S: -3.86
• 极化表面积: 56.29 Å^2
• 可自由旋转的化学键: 2