N-ethyl-7-methoxy-N-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 524428
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C1(C(=O)N(CCn2nccc2)CC)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: CCN(C(=O)C1COc2c(C1)ccc(c2)OC)CCn1cccn1
• InChI: InChI=1S/C18H23N3O3/c1-3-20(9-10-21-8-4-7-19-21)18(22)15-11-14-5-6-16(23-2)12-17(14)24-13-15/h4-8,12,15H,3,9-11,13H2,1-2H3
• InChIKey: SXBWHQQWBMRMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-7-methoxy-N-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-ethyl-7-methoxy-N-[2-(pyrazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-ethyl-7-methoxy-N-[2-(1H-pyrazol-1-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7476782
• LogD (pH = 7.4): 1.7478092
• Log P: 1.7478108
• 摩尔折射率: 102.3375 cm^3
• 极化性: 35.143723 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: 1.82
• LOG S: -3.16
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6