N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 361015
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H21N3O3/c1-12-9-13(2)21(18(23)20-12)8-7-19-17(22)15-10-14-5-3-4-6-16(14)24-11-15/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,19,22)
• InChIKey: ORZUXYFVAWGBMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.412644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9593094
• LogD (pH = 7.4): 0.95930964
• Log P: 0.95930964
• 摩尔折射率: 91.5387 cm^3
• 极化性: 34.5597 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.11
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4