3-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 600389
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: n1(c(ncc1)C)CCN(C(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CC(c1ccc2c(c1)OCO2)c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C23H25N3O3/c1-17-24-10-11-26(17)13-12-25(2)23(27)15-20(18-6-4-3-5-7-18)19-8-9-21-22(14-19)29-16-28-21/h3-11,14,20H,12-13,15-16H2,1-2H3
• InChIKey: MFLCCVJIKFHTMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-phenylpropanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-phenylpropanamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.7583307
• LogD (pH = 7.4): 2.5286732
• Log P: 2.7700205
• 摩尔折射率: 110.3739 cm^3
• 极化性: 42.81085 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 2.84
• LOG S: -4.26
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0