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

• ChemBase编号: 669461
• 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)c(OC)ccc2
• Canonical SMILES: CCN(C(=O)C1COc2c(C1)cccc2OC)CCn1cccn1
• InChI: InChI=1S/C18H23N3O3/c1-3-20(10-11-21-9-5-8-19-21)18(22)15-12-14-6-4-7-16(23-2)17(14)24-13-15/h4-9,15H,3,10-13H2,1-2H3
• InChIKey: AWGTVHQOGAOVMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-8-methoxy-N-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-ethyl-8-methoxy-N-[2-(pyrazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-ethyl-8-methoxy-N-[2-(1H-pyrazol-1-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): 1.7476782
• LogD (pH = 7.4): 1.7478092
• Log P: 1.7478108
• 摩尔折射率: 102.3375 cm^3
• 极化性: 35.145237 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: 1.85
• LOG S: -3.18
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6