3-methyl-N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}furan-2-carboxamide

• ChemBase编号: 344204
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: C(=O)(c1c(cco1)C)Nc1c(C(=O)NCc2ncccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1NC(=O)c1occc1C)NCc1ccccn1
• InChI: InChI=1S/C19H17N3O3/c1-13-9-11-25-17(13)19(24)22-16-8-3-2-7-15(16)18(23)21-12-14-6-4-5-10-20-14/h2-11H,12H2,1H3,(H,21,23)(H,22,24)
• InChIKey: IPBHGJHUZDTHDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}furan-2-carboxamide
• IUPAC传统名: 3-methyl-N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}furan-2-carboxamide
• 别名: 3-methyl-N-(2-{[(pyridin-2-ylmethyl)amino]carbonyl}phenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.679087
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9334176
• LogD (pH = 7.4): 2.9511347
• Log P: 2.9513876
• 摩尔折射率: 94.9322 cm^3
• 极化性: 34.951538 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: 1.77
• LOG S: -1.86
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5