N-(4-{[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]carbamoyl}phenyl)-2-methylfuran-3-carboxamide

• ChemBase编号: 512851
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(C(=O)Nc2ccc(C(=O)NCC(c3n(ccn3)C)O)cc2)c(occ1)C
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccoc1C)NCC(c1nccn1C)O
• InChI: InChI=1S/C19H20N4O4/c1-12-15(7-10-27-12)19(26)22-14-5-3-13(4-6-14)18(25)21-11-16(24)17-20-8-9-23(17)2/h3-10,16,24H,11H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: DLMHMZRMBBYVEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]carbamoyl}phenyl)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-(4-{[2-hydroxy-2-(1-methylimidazol-2-yl)ethyl]carbamoyl}phenyl)-2-methylfuran-3-carboxamide
• 别名: N-[4-({[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]amino}carbonyl)phenyl]-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.175648
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5524502
• LogD (pH = 7.4): 0.89632785
• Log P: 0.90395373
• 摩尔折射率: 101.0584 cm^3
• 极化性: 36.934708 Å^3
• 极化表面积: 109.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.15
• LOG S: -3.07
• 极化表面积: 109.39 Å^2
• 可自由旋转的化学键: 6