N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 530368
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: C1(C(=O)N(Cc2cn(nc2)C)C)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(N(Cc1cnn(c1)C)C)C1COc2c(C1)cccc2
• InChI: InChI=1S/C16H19N3O2/c1-18(9-12-8-17-19(2)10-12)16(20)14-7-13-5-3-4-6-15(13)21-11-14/h3-6,8,10,14H,7,9,11H2,1-2H3
• InChIKey: NBUKBWMZUWANTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.471346
• LogD (pH = 7.4): 1.4714254
• Log P: 1.4714264
• 摩尔折射率: 91.6493 cm^3
• 极化性: 30.694117 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.1
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3