N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 338057
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCC1Cc2c(OC1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C18H21N3O5/c1-20-14(8-16(22)21(2)18(20)24)17(23)19-9-11-6-12-4-5-13(25-3)7-15(12)26-10-11/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,19,23)
• InChIKey: KKTPCXRYVNAERM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.825782
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26720926
• LogD (pH = 7.4): 0.26720953
• Log P: 0.26720953
• 摩尔折射率: 94.7221 cm^3
• 极化性: 35.78404 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.97
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 4