N-(3-chlorophenyl)-3-({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)propanamide

• ChemBase编号: 821939
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: C(=O)(CCN(CC1(CO)CCOCC1)C)Nc1cc(Cl)ccc1
• Canonical SMILES: OCC1(CCOCC1)CN(CCC(=O)Nc1cccc(c1)Cl)C
• InChI: InChI=1S/C17H25ClN2O3/c1-20(12-17(13-21)6-9-23-10-7-17)8-5-16(22)19-15-4-2-3-14(18)11-15/h2-4,11,21H,5-10,12-13H2,1H3,(H,19,22)
• InChIKey: PLFHSTOIZJHQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chlorophenyl)-3-({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)propanamide
• IUPAC传统名: N-(3-chlorophenyl)-3-({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)propanamide
• 别名: N-(3-chlorophenyl)-3-[{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}(methyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 13.784029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8843399
• LogD (pH = 7.4): -0.49992496
• Log P: 1.4625286
• 摩尔折射率: 93.3205 cm^3
• 极化性: 35.77669 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.44
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7