N-[(3,4-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-3-(trimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 354741
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N(Cc1cc(c(cc1)OC)OC)C(COC)C
• Canonical SMILES: COCC(N(C(=O)CCn1nc(c(c1C)C)C)Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C22H33N3O4/c1-15(14-27-5)24(13-19-8-9-20(28-6)21(12-19)29-7)22(26)10-11-25-18(4)16(2)17(3)23-25/h8-9,12,15H,10-11,13-14H2,1-7H3
• InChIKey: BCKNNEWMEJEYAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-3-(trimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-3-(trimethylpyrazol-1-yl)propanamide
• 别名: N-(3,4-dimethoxybenzyl)-N-(2-methoxy-1-methylethyl)-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3768983
• LogD (pH = 7.4): 2.3795605
• Log P: 2.3795943
• 摩尔折射率: 125.1447 cm^3
• 极化性: 43.69372 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.4
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 10