N-(3-{[(furan-2-ylmethyl)(pyridin-4-ylmethyl)carbamoyl]methoxy}phenyl)propanamide

• ChemBase编号: 510577
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: N(C(=O)COc1cc(NC(=O)CC)ccc1)(Cc1occc1)Cc1ccncc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N(Cc1ccco1)Cc1ccncc1
• InChI: InChI=1S/C22H23N3O4/c1-2-21(26)24-18-5-3-6-19(13-18)29-16-22(27)25(15-20-7-4-12-28-20)14-17-8-10-23-11-9-17/h3-13H,2,14-16H2,1H3,(H,24,26)
• InChIKey: RSQAYJMNZOIYAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(furan-2-ylmethyl)(pyridin-4-ylmethyl)carbamoyl]methoxy}phenyl)propanamide
• IUPAC传统名: N-(3-{[(furan-2-ylmethyl)(pyridin-4-ylmethyl)carbamoyl]methoxy}phenyl)propanamide
• 别名: N-(3-{2-[(2-furylmethyl)(pyridin-4-ylmethyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.791133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0541344
• LogD (pH = 7.4): 2.1621144
• Log P: 2.163734
• 摩尔折射率: 109.1705 cm^3
• 极化性: 41.460205 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.46
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 9