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

• ChemBase编号: 338877
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H19N3O3/c1-11-8-16(21)20-15(19-11)6-7-18-17(22)13-9-12-4-2-3-5-14(12)23-10-13/h2-5,8,13H,6-7,9-10H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: MTOUGKCFWUYHRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.247034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72666156
• LogD (pH = 7.4): 0.7213181
• Log P: 0.7267477
• 摩尔折射率: 86.5457 cm^3
• 极化性: 32.72283 Å^3
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.2
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 4