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

• ChemBase编号: 500269
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C1(C(=O)N(CCc2cn(nc2)C)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C18H23N3O3/c1-20(8-7-13-10-19-21(2)11-13)18(22)15-9-14-5-4-6-16(23-3)17(14)24-12-15/h4-6,10-11,15H,7-9,12H2,1-3H3
• InChIKey: SNUYIIWAYYFGCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6023144
• LogD (pH = 7.4): 1.6024151
• Log P: 1.6024163
• 摩尔折射率: 102.8675 cm^3
• 极化性: 35.064457 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.63
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5