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

• ChemBase编号: 335073
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C1(C(=O)N(Cc2cn(nc2)C)CCOC)Cc2c(OC1)cccc2
• Canonical SMILES: COCCN(C(=O)C1COc2c(C1)cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C18H23N3O3/c1-20-11-14(10-19-20)12-21(7-8-23-2)18(22)16-9-15-5-3-4-6-17(15)24-13-16/h3-6,10-11,16H,7-9,12-13H2,1-2H3
• InChIKey: HTWAUTBBOBSVOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4243705
• LogD (pH = 7.4): 1.4244499
• Log P: 1.4244509
• 摩尔折射率: 102.6928 cm^3
• 极化性: 35.07749 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.69
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6