N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 430386
• 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)CC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(Cn1c(C)cc(nc1=O)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O3/c1-12-7-13(2)21(18(23)20-12)10-17(22)19-9-14-8-15-5-3-4-6-16(15)24-11-14/h3-7,14H,8-11H2,1-2H3,(H,19,22)
• InChIKey: TTXCEBJMBNEKNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.247504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71859384
• LogD (pH = 7.4): 0.7185939
• Log P: 0.7185939
• 摩尔折射率: 91.5466 cm^3
• 极化性: 34.559776 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: 0.97
• LOG S: -2.42
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4