3-{[2-(aminomethyl)morpholin-4-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 378505
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)Cc1cc2cc(C)cc(c2[nH]c1=O)C
• InChI: InChI=1S/C17H23N3O2/c1-11-5-12(2)16-13(6-11)7-14(17(21)19-16)9-20-3-4-22-15(8-18)10-20/h5-7,15H,3-4,8-10,18H2,1-2H3,(H,19,21)
• InChIKey: SUVAGWXRAKUBAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(aminomethyl)morpholin-4-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[2-(aminomethyl)morpholin-4-yl]methyl}-6,8-dimethyl-1H-quinolin-2-one
• 别名: 3-{[2-(aminomethyl)morpholin-4-yl]methyl}-6,8-dimethylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.025814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0174096
• LogD (pH = 7.4): -0.5273699
• Log P: 1.4917938
• 摩尔折射率: 89.9147 cm^3
• 极化性: 33.744747 Å^3
• 极化表面积: 67.59 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: 2
• Log P: 1.39
• LOG S: -2.58
• 极化表面积: 71.35 Å^2
• 可自由旋转的化学键: 3