N-[(3,5-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-5-oxohexanamide

• ChemBase编号: 576158
• 分子式: C19H29NO5
• 平均质量: 351.43726
• 单一同位素质量: 351.20457303
• SMILES: N(C(=O)CCCC(=O)C)(Cc1cc(cc(c1)OC)OC)C(COC)C
• Canonical SMILES: COCC(N(C(=O)CCCC(=O)C)Cc1cc(OC)cc(c1)OC)C
• InChI: InChI=1S/C19H29NO5/c1-14(13-23-3)20(19(22)8-6-7-15(2)21)12-16-9-17(24-4)11-18(10-16)25-5/h9-11,14H,6-8,12-13H2,1-5H3
• InChIKey: YCIOAMVJZHRQKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-5-oxohexanamide
• IUPAC传统名: N-[(3,5-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-5-oxohexanamide
• 别名: N-(3,5-dimethoxybenzyl)-N-(2-methoxy-1-methylethyl)-5-oxohexanamide

理论计算性质

JChem

• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 19.435448
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7948507
• LogD (pH = 7.4): 1.7948508
• Log P: 1.7948508
• 摩尔折射率: 96.306 cm^3
• 极化性: 37.606564 Å^3
• 极化表面积: 65.07 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 11
• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.68
• 极化表面积: 65.07 Å^2