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

• ChemBase编号: 592306
• 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)CC)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1cnn(c1)CC)C
• InChI: InChI=1S/C18H23N3O3/c1-4-21-11-13(9-19-21)10-20(2)18(22)15-8-14-6-5-7-16(23-3)17(14)24-12-15/h5-7,9,11,15H,4,8,10,12H2,1-3H3
• InChIKey: YHZRJHSIIWYIQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6704879
• LogD (pH = 7.4): 1.6705621
• Log P: 1.6705631
• 摩尔折射率: 102.8611 cm^3
• 极化性: 35.062534 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: 1.31
• LOG S: -2.72
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5