N-(3-{[butyl(furan-2-ylmethyl)carbamoyl]amino}-4-fluorophenyl)propanamide

• ChemBase编号: 364559
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: C(=O)(Nc1cc(NC(=O)CC)ccc1F)N(Cc1occc1)CCCC
• Canonical SMILES: CCCCN(C(=O)Nc1cc(ccc1F)NC(=O)CC)Cc1ccco1
• InChI: InChI=1S/C19H24FN3O3/c1-3-5-10-23(13-15-7-6-11-26-15)19(25)22-17-12-14(8-9-16(17)20)21-18(24)4-2/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: MVEYPUQNUZFMIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[butyl(furan-2-ylmethyl)carbamoyl]amino}-4-fluorophenyl)propanamide
• IUPAC传统名: N-(3-{[butyl(furan-2-ylmethyl)carbamoyl]amino}-4-fluorophenyl)propanamide
• 别名: N-[3-({[butyl(2-furylmethyl)amino]carbonyl}amino)-4-fluorophenyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.283962
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.514329
• LogD (pH = 7.4): 3.5142758
• Log P: 3.5143297
• 摩尔折射率: 99.9745 cm^3
• 极化性: 36.59585 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.73
• LOG S: -5.02
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 8