N-{[2-(diethylamino)pyridin-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-2-carboxamide

• ChemBase编号: 410826
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: O1C(C(=O)NCc2c(nccc2)N(CC)CC)CCc2c1cccc2
• Canonical SMILES: CCN(c1ncccc1CNC(=O)C1CCc2c(O1)cccc2)CC
• InChI: InChI=1S/C20H25N3O2/c1-3-23(4-2)19-16(9-7-13-21-19)14-22-20(24)18-12-11-15-8-5-6-10-17(15)25-18/h5-10,13,18H,3-4,11-12,14H2,1-2H3,(H,22,24)
• InChIKey: NRXLYCUTAHPCPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• 别名: N-{[2-(diethylamino)pyridin-3-yl]methyl}chromane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.891517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6277719
• LogD (pH = 7.4): 3.3049042
• Log P: 3.3296227
• 摩尔折射率: 99.6756 cm^3
• 极化性: 37.886707 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.31
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6