5-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 792626
• 分子式: C16H16N2O2
• 平均质量: 268.31044
• 单一同位素质量: 268.12117776
• SMILES: c1(C(=O)N)cc(CC2Cc3c(OC2)cccc3)cnc1
• Canonical SMILES: NC(=O)c1cncc(c1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H16N2O2/c17-16(19)14-6-11(8-18-9-14)5-12-7-13-3-1-2-4-15(13)20-10-12/h1-4,6,8-9,12H,5,7,10H2,(H2,17,19)
• InChIKey: XXQMMFVMDGOLSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 5-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyridine-3-carboxamide
• 别名: 5-(3,4-dihydro-2H-chromen-3-ylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.446666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8632987
• LogD (pH = 7.4): 1.8761781
• Log P: 1.876345
• 摩尔折射率: 76.5209 cm^3
• 极化性: 29.016184 Å^3
• 极化表面积: 65.21 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: 2.45
• LOG S: -3.25
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 3