N-[(4-methoxyphenyl)methyl]-3-(1-methyl-1H-pyrazol-5-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 438428
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1(nccc1CCC(=O)N(Cc1ccc(cc1)OC)CC1OCCC1)C
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CCc1ccnn1C)CC1CCCO1
• InChI: InChI=1S/C20H27N3O3/c1-22-17(11-12-21-22)7-10-20(24)23(15-19-4-3-13-26-19)14-16-5-8-18(25-2)9-6-16/h5-6,8-9,11-12,19H,3-4,7,10,13-15H2,1-2H3
• InChIKey: ITSPYXORWZTOTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-3-(1-methyl-1H-pyrazol-5-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-3-(2-methylpyrazol-3-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-(4-methoxybenzyl)-3-(1-methyl-1H-pyrazol-5-yl)-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8731976
• LogD (pH = 7.4): 1.8733153
• Log P: 1.8733169
• 摩尔折射率: 111.8476 cm^3
• 极化性: 38.754787 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.81
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8