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

• ChemBase编号: 860798
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: C(=O)(NC1CC1)c1cc(ncc1)CC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1ccnc(c1)CC1COc2c(C1)cccc2)NC1CC1
• InChI: InChI=1S/C19H20N2O2/c22-19(21-16-5-6-16)15-7-8-20-17(11-15)10-13-9-14-3-1-2-4-18(14)23-12-13/h1-4,7-8,11,13,16H,5-6,9-10,12H2,(H,21,22)
• InChIKey: RMSWCFZARPKWSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4308908
• LogD (pH = 7.4): 2.439392
• Log P: 2.4395015
• 摩尔折射率: 88.205 cm^3
• 极化性: 33.81122 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 2.53
• LOG S: -3.61
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4