7-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase编号: 527896
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)C[C@@H](N(C)C)CCCC1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1CCCC[C@@H](C1)N(C)C
• InChI: InChI=1S/C17H24N4O2/c1-20(2)13-5-3-4-8-21(11-13)17(23)12-6-7-14-15(9-12)19-16(22)10-18-14/h6-7,9,13,18H,3-5,8,10-11H2,1-2H3,(H,19,22)/t13-/m0/s1
• InChIKey: VLUJKMHSHOUPAA-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC传统名: 7-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• 别名: 7-{[(3S)-3-(dimethylamino)azepan-1-yl]carbonyl}-3,4-dihydroquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.867005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5885901
• LogD (pH = 7.4): -0.9947046
• Log P: 0.6118335
• 摩尔折射率: 93.2588 cm^3
• 极化性: 33.987408 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.89
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2