N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 407724
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O3/c1-3-21-13(2)8-9-16(19(21)23)18(22)20-11-14-10-15-6-4-5-7-17(15)24-12-14/h4-9,14H,3,10-12H2,1-2H3,(H,20,22)
• InChIKey: PPRWUAHVMLUWOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-ethyl-6-methyl-2-oxopyridine-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.230942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5918546
• LogD (pH = 7.4): 1.5918549
• Log P: 1.5918549
• 摩尔折射率: 94.7749 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.33
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 4