N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 369412
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: C(=O)(NCC1Cc2c(OC1)cccc2)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H19N3O2/c1-18-16-9-14(6-7-19-16)17(21)20-10-12-8-13-4-2-3-5-15(13)22-11-12/h2-7,9,12H,8,10-11H2,1H3,(H,18,19)(H,20,21)
• InChIKey: NMSOFBSCWVJDAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(methylamino)pyridine-4-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.334439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5882211
• LogD (pH = 7.4): 1.6842018
• Log P: 1.6855851
• 摩尔折射率: 86.8555 cm^3
• 极化性: 32.15115 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.62
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4