6-methyl-N-[(2-phenoxypyridin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 719224
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c1(c(CNC(=O)c2cnc(cc2)C)cccn1)Oc1ccccc1
• Canonical SMILES: Cc1ccc(cn1)C(=O)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C19H17N3O2/c1-14-9-10-15(12-21-14)18(23)22-13-16-6-5-11-20-19(16)24-17-7-3-2-4-8-17/h2-12H,13H2,1H3,(H,22,23)
• InChIKey: NGOUCOBJDLJZJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(2-phenoxypyridin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-methyl-N-[(2-phenoxypyridin-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-methyl-N-[(2-phenoxy-3-pyridinyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.984632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5333705
• LogD (pH = 7.4): 2.562421
• Log P: 2.5628054
• 摩尔折射率: 91.4777 cm^3
• 极化性: 34.89138 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 3.18
• LOG S: -4.88
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5