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

• ChemBase编号: 481080
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)C1COc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O2/c1-20-10-13(9-19-20)11-21(16-6-7-16)18(22)15-8-14-4-2-3-5-17(14)23-12-15/h2-5,9-10,15-16H,6-8,11-12H2,1H3
• InChIKey: SGMBFQNTGMIFGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-cyclopropyl-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): 1.9369105
• LogD (pH = 7.4): 1.9369899
• Log P: 1.936991
• 摩尔折射率: 98.8605 cm^3
• 极化性: 33.64786 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.61
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4