6-methoxy-4-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 413878
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: C1(C(=O)N2CCc3c(CC2)ccc(c3)OC)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)C1CC(=O)Nc2c1cc(OC)cc2
• InChI: InChI=1S/C22H24N2O4/c1-27-16-4-3-14-7-9-24(10-8-15(14)11-16)22(26)19-13-21(25)23-20-6-5-17(28-2)12-18(19)20/h3-6,11-12,19H,7-10,13H2,1-2H3,(H,23,25)
• InChIKey: XMVHOIVTAXDSIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-methoxy-4-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-methoxy-4-[(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)carbonyl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.224321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.117453
• LogD (pH = 7.4): 2.117453
• Log P: 2.117453
• 摩尔折射率: 107.645 cm^3
• 极化性: 40.63532 Å^3

Provided by Chembridge

• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.32