1-(4-{2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethoxy}phenyl)propan-1-one

• ChemBase编号: 856340
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)COc2ccc(C(=O)CC)cc2)C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N1CCCC[C@@H](C1)N(C)C
• InChI: InChI=1S/C19H28N2O3/c1-4-18(22)15-8-10-17(11-9-15)24-14-19(23)21-12-6-5-7-16(13-21)20(2)3/h8-11,16H,4-7,12-14H2,1-3H3/t16-/m0/s1
• InChIKey: WAPXEZRIBFPRDL-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethoxy}phenyl)propan-1-one
• IUPAC传统名: 1-(4-{2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethoxy}phenyl)propan-1-one
• 别名: 1-(4-{2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethoxy}phenyl)propan-1-one

理论计算性质

JChem

• Acid pKa: 16.389286
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0797036
• LogD (pH = 7.4): 0.51397425
• Log P: 2.1209285
• 摩尔折射率: 95.0824 cm^3
• 极化性: 37.00053 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.32
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6