N-[(4,6-dimethylpyrimidin-2-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 496189
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C1(C(=O)NCc2nc(cc(n2)C)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H21N3O3/c1-11-7-12(2)21-16(20-11)9-19-18(22)14-8-13-5-4-6-15(23-3)17(13)24-10-14/h4-7,14H,8-10H2,1-3H3,(H,19,22)
• InChIKey: JYKGVSPOUGUKIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-8-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.768688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5523602
• LogD (pH = 7.4): 1.5526571
• Log P: 1.5526626
• 摩尔折射率: 89.6704 cm^3
• 极化性: 34.552128 Å^3
• 极化表面积: 73.34 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: 1.55
• LOG S: -2.91
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4