N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 649510
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: O1c2c(CC(C1)CNC(=O)c1cc(ncc1)NC)cccc2OC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C18H21N3O3/c1-19-16-9-14(6-7-20-16)18(22)21-10-12-8-13-4-3-5-15(23-2)17(13)24-11-12/h3-7,9,12H,8,10-11H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: MFRONWVAGXATDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.334439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4305497
• LogD (pH = 7.4): 1.5265305
• Log P: 1.5279138
• 摩尔折射率: 93.3187 cm^3
• 极化性: 34.67984 Å^3
• 极化表面积: 72.48 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: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.69
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 5