N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 440807
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C1(C(=O)NCCNc2c(cncc2)C)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCNc1ccncc1C
• InChI: InChI=1S/C18H21N3O2/c1-13-11-19-7-6-16(13)20-8-9-21-18(22)15-10-14-4-2-3-5-17(14)23-12-15/h2-7,11,15H,8-10,12H2,1H3,(H,19,20)(H,21,22)
• InChIKey: YSFLYLILEJPPBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.36746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6810819
• LogD (pH = 7.4): 0.73345953
• Log P: 1.6656651
• 摩尔折射率: 90.4037 cm^3
• 极化性: 34.12754 Å^3
• 极化表面积: 63.25 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: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.4
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5