3-(3,4-dimethoxyphenyl)-N-[(3-methyloxetan-3-yl)methyl]propanamide

• ChemBase编号: 525777
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: C1(CNC(=O)CCc2cc(c(cc2)OC)OC)(COC1)C
• Canonical SMILES: COc1cc(CCC(=O)NCC2(C)COC2)ccc1OC
• InChI: InChI=1S/C16H23NO4/c1-16(10-21-11-16)9-17-15(18)7-5-12-4-6-13(19-2)14(8-12)20-3/h4,6,8H,5,7,9-11H2,1-3H3,(H,17,18)
• InChIKey: VITUPPPPIJITAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-N-[(3-methyloxetan-3-yl)methyl]propanamide
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-N-[(3-methyloxetan-3-yl)methyl]propanamide
• 别名: 3-(3,4-dimethoxyphenyl)-N-[(3-methyloxetan-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.496613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3794188
• LogD (pH = 7.4): 1.379419
• Log P: 1.379419
• 摩尔折射率: 79.7935 cm^3
• 极化性: 31.280449 Å^3
• 极化表面积: 56.79 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: 1
• Log P: 0.91
• LOG S: -2.12
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 7