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

• ChemBase编号: 347720
• 分子式: C17H18N2O2
• 平均质量: 282.33702
• 单一同位素质量: 282.13682783
• SMILES: C(=O)(c1cc(ncc1)CC1Cc2c(OC1)cccc2)NC
• Canonical SMILES: CNC(=O)c1ccnc(c1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H18N2O2/c1-18-17(20)14-6-7-19-15(10-14)9-12-8-13-4-2-3-5-16(13)21-11-12/h2-7,10,12H,8-9,11H2,1H3,(H,18,20)
• InChIKey: ZYWHHGCANFREAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.175723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9650569
• LogD (pH = 7.4): 1.973824
• Log P: 1.973937
• 摩尔折射率: 80.9938 cm^3
• 极化性: 30.856665 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.1
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3