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

• ChemBase编号: 591181
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C1(C(=O)N(CCCc2cn(nc2)C)C)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C18H23N3O2/c1-20(9-5-6-14-11-19-21(2)12-14)18(22)16-10-15-7-3-4-8-17(15)23-13-16/h3-4,7-8,11-12,16H,5-6,9-10,13H2,1-2H3
• InChIKey: AOOONXSZIMJMET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2045522
• LogD (pH = 7.4): 2.204655
• Log P: 2.2046564
• 摩尔折射率: 101.0053 cm^3
• 极化性: 34.376114 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.03
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5