N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

• ChemBase编号: 833910
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: O1c2c(CC(C1)CNC(=O)CN(Cc1ccncc1)C)cccc2
• Canonical SMILES: O=C(CN(Cc1ccncc1)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O2/c1-22(12-15-6-8-20-9-7-15)13-19(23)21-11-16-10-17-4-2-3-5-18(17)24-14-16/h2-9,16H,10-14H2,1H3,(H,21,23)
• InChIKey: YRDPXHUZONBZCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• 别名: N~1~-(3,4-dihydro-2H-chromen-3-ylmethyl)-N~2~-methyl-N~2~-(pyridin-4-ylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.244346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.055879
• LogD (pH = 7.4): 1.2817178
• Log P: 1.3801466
• 摩尔折射率: 93.7193 cm^3
• 极化性: 36.434044 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -1.99
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6