N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 464715
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H23N3O4/c1-12-9-13(2)22(19(24)21-12)8-7-20-18(23)15-10-14-5-4-6-16(25-3)17(14)26-11-15/h4-6,9,15H,7-8,10-11H2,1-3H3,(H,20,23)
• InChIKey: ZTLATQQTKMJQJW-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]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-8-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.267067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8016381
• LogD (pH = 7.4): 0.80163836
• Log P: 0.80163836
• 摩尔折射率: 98.0019 cm^3
• 极化性: 37.0957 Å^3
• 极化表面积: 80.23 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: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.17
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5