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

• ChemBase编号: 326170
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(C(=O)N(Cc2cn(nc2)CC)CCOC)Cc2c(OC1)cccc2
• Canonical SMILES: COCCN(C(=O)C1COc2c(C1)cccc2)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H25N3O3/c1-3-22-13-15(11-20-22)12-21(8-9-24-2)19(23)17-10-16-6-4-5-7-18(16)25-14-17/h4-7,11,13,17H,3,8-10,12,14H2,1-2H3
• InChIKey: FBIPTPQFXLMXQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7811836
• LogD (pH = 7.4): 1.7812579
• Log P: 1.7812588
• 摩尔折射率: 107.4414 cm^3
• 极化性: 36.915497 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.25
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7