2-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-7-methyl-4H-chromen-4-one

• ChemBase编号: 589814
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(C(=O)N2C[C@@H](N(C)C)CCCC2)cc(=O)c2c(o1)cc(cc2)C
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1cc(=O)c2c(o1)cc(cc2)C)C
• InChI: InChI=1S/C19H24N2O3/c1-13-7-8-15-16(22)11-18(24-17(15)10-13)19(23)21-9-5-4-6-14(12-21)20(2)3/h7-8,10-11,14H,4-6,9,12H2,1-3H3/t14-/m0/s1
• InChIKey: HBHMECWXJRXFKT-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-7-methyl-4H-chromen-4-one
• IUPAC传统名: 2-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-7-methylchromen-4-one
• 别名: 2-{[(3S)-3-(dimethylamino)azepan-1-yl]carbonyl}-7-methyl-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.25499
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34317124
• LogD (pH = 7.4): 1.4282646
• Log P: 2.3797157
• 摩尔折射率: 95.0815 cm^3
• 极化性: 35.953133 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.9
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2