1-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}azepan-4-amine

• ChemBase编号: 783658
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c(cc2c(n1)cc(cc2)C)CN1CCC(N)CCC1)N1CCOCC1
• Canonical SMILES: NC1CCCN(CC1)Cc1cc2ccc(cc2nc1N1CCOCC1)C
• InChI: InChI=1S/C21H30N4O/c1-16-4-5-17-14-18(15-24-7-2-3-19(22)6-8-24)21(23-20(17)13-16)25-9-11-26-12-10-25/h4-5,13-14,19H,2-3,6-12,15,22H2,1H3
• InChIKey: MYWLLXSOQYUJGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}azepan-4-amine
• IUPAC传统名: 1-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}azepan-4-amine
• 别名: 1-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]azepan-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7021973
• LogD (pH = 7.4): -0.62807333
• Log P: 2.79826
• 摩尔折射率: 107.4062 cm^3
• 极化性: 42.42284 Å^3
• 极化表面积: 54.62 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.37
• 极化表面积: 54.62 Å^2
• 可自由旋转的化学键: 3