N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 755960
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O3/c1-14-5-4-8-19(23)21(14)10-9-18(22)20-12-15-11-16-6-2-3-7-17(16)24-13-15/h2-8,15H,9-13H2,1H3,(H,20,22)
• InChIKey: CWMHSSKQUOBNQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.640493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3627999
• LogD (pH = 7.4): 1.3627999
• Log P: 1.3627999
• 摩尔折射率: 94.736 cm^3
• 极化性: 35.420757 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.11
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5