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

• ChemBase编号: 520943
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(nn(c1)C)C)CN(C(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(N(Cc1cn(nc1C)C)C)C1COc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O2/c1-12-15(10-20(3)18-12)9-19(2)17(21)14-8-13-6-4-5-7-16(13)22-11-14/h4-7,10,14H,8-9,11H2,1-3H3
• InChIKey: TVUWYQSVDYICHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6020908
• LogD (pH = 7.4): 1.6027876
• Log P: 1.6027966
• 摩尔折射率: 96.2408 cm^3
• 极化性: 32.454166 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: 1.42
• LOG S: -2.6
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3