N-(3-{[(2-methylpropyl)(pyridin-2-ylmethyl)carbamoyl]methoxy}phenyl)propanamide

• ChemBase编号: 447252
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N(C(=O)COc1cc(NC(=O)CC)ccc1)(Cc1ncccc1)CC(C)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N(Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C21H27N3O3/c1-4-20(25)23-17-9-7-10-19(12-17)27-15-21(26)24(13-16(2)3)14-18-8-5-6-11-22-18/h5-12,16H,4,13-15H2,1-3H3,(H,23,25)
• InChIKey: QEODENCCQFGLNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2-methylpropyl)(pyridin-2-ylmethyl)carbamoyl]methoxy}phenyl)propanamide
• IUPAC传统名: N-(3-{[(2-methylpropyl)(pyridin-2-ylmethyl)carbamoyl]methoxy}phenyl)propanamide
• 别名: N-(3-{2-[isobutyl(pyridin-2-ylmethyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.791223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6871045
• LogD (pH = 7.4): 2.7045617
• Log P: 2.7047894
• 摩尔折射率: 105.389 cm^3
• 极化性: 40.51737 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.83
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9