4-methyl-1-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 509600
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(cc2c(n1)cc(cc2)C)CN1CCC(=O)N(CC1)C)N1CCOCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN1CCC(=O)N(CC1)C)N1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c1-16-3-4-17-14-18(15-24-6-5-20(26)23(2)7-8-24)21(22-19(17)13-16)25-9-11-27-12-10-25/h3-4,13-14H,5-12,15H2,1-2H3
• InChIKey: VFINMILCMVGJRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-methyl-1-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,4-diazepan-5-one
• 别名: 4-methyl-1-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.25774118
• LogD (pH = 7.4): 1.5238645
• Log P: 2.2536001
• 摩尔折射率: 107.8104 cm^3
• 极化性: 42.066875 Å^3
• 极化表面积: 48.91 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: 0
• Log P: 0.05
• LOG S: -3.24
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3