N-(4-{[(prop-2-en-1-yl)(pyridin-3-ylmethyl)carbamoyl]methoxy}phenyl)propanamide

• ChemBase编号: 434263
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(N(Cc1cnccc1)CC=C)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: C=CCN(C(=O)COc1ccc(cc1)NC(=O)CC)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O3/c1-3-12-23(14-16-6-5-11-21-13-16)20(25)15-26-18-9-7-17(8-10-18)22-19(24)4-2/h3,5-11,13H,1,4,12,14-15H2,2H3,(H,22,24)
• InChIKey: OMXFDGTZIASRDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(prop-2-en-1-yl)(pyridin-3-ylmethyl)carbamoyl]methoxy}phenyl)propanamide
• IUPAC传统名: N-(4-{[(prop-2-en-1-yl)(pyridin-3-ylmethyl)carbamoyl]methoxy}phenyl)propanamide
• 别名: N-(4-{2-[allyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.759445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0380027
• LogD (pH = 7.4): 2.1092546
• Log P: 2.110264
• 摩尔折射率: 101.3297 cm^3
• 极化性: 38.432934 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: 1.94
• LOG S: -2.13
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9