N-{2-fluoro-5-[({[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}carbamoyl)amino]phenyl}acetamide

• ChemBase编号: 747575
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: C(=O)(Nc1cc(NC(=O)C)c(cc1)F)NCc1cc(CN2CCCC2)ccc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)C)F)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C21H25FN4O2/c1-15(27)24-20-12-18(7-8-19(20)22)25-21(28)23-13-16-5-4-6-17(11-16)14-26-9-2-3-10-26/h4-8,11-12H,2-3,9-10,13-14H2,1H3,(H,24,27)(H2,23,25,28)
• InChIKey: BQUPFEKZYZKLPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-fluoro-5-[({[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}carbamoyl)amino]phenyl}acetamide
• IUPAC传统名: N-{2-fluoro-5-[({[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}carbamoyl)amino]phenyl}acetamide
• 别名: N-{2-fluoro-5-[({[3-(pyrrolidin-1-ylmethyl)benzyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.919984
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.7623029
• LogD (pH = 7.4): 0.68412983
• Log P: 2.5531664
• 摩尔折射率: 110.2701 cm^3
• 极化性: 40.48034 Å^3
• 极化表面积: 73.47 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: 3
• 质子供体: 3
• Log P: 2.49
• LOG S: -4.13
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6