N-{2-[(3,5-dimethyl-1-benzofuran-2-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase编号: 755622
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C19H19N3O3/c1-12-5-6-16-15(10-12)13(2)17(25-16)19(24)22-9-8-21-18(23)14-4-3-7-20-11-14/h3-7,10-11H,8-9H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: JCZGPNPNIZFWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,5-dimethyl-1-benzofuran-2-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1-benzofuran-2-yl)formamido]ethyl}pyridine-3-carboxamide
• 别名: N-(2-{[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.805665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8067929
• LogD (pH = 7.4): 1.8118294
• Log P: 1.8118943
• 摩尔折射率: 94.7413 cm^3
• 极化性: 36.28578 Å^3
• 极化表面积: 84.23 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: 2.72
• LOG S: -3.98
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5