3-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 701135
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(cn(nc1)C)CN(C(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)CC(c1ccc2c(c1)OCO2)c1ccccc1)C
• InChI: InChI=1S/C22H23N3O3/c1-24(13-16-12-23-25(2)14-16)22(26)11-19(17-6-4-3-5-7-17)18-8-9-20-21(10-18)28-15-27-20/h3-10,12,14,19H,11,13,15H2,1-2H3
• InChIKey: ICSCMFZKZHTWRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8922815
• LogD (pH = 7.4): 2.892361
• Log P: 2.892362
• 摩尔折射率: 117.5087 cm^3
• 极化性: 40.95753 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.88
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6