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

• ChemBase编号: 591937
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(N(Cc1ncccc1)CC=C)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: C=CCN(C(=O)COc1ccc(cc1)NC(=O)CC)Cc1ccccn1
• InChI: InChI=1S/C20H23N3O3/c1-3-13-23(14-17-7-5-6-12-21-17)20(25)15-26-18-10-8-16(9-11-18)22-19(24)4-2/h3,5-12H,1,4,13-15H2,2H3,(H,22,24)
• InChIKey: ASJZYLAQCWPWMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1740649
• LogD (pH = 7.4): 2.1915085
• Log P: 2.191736
• 摩尔折射率: 100.8075 cm^3
• 极化性: 38.433784 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