N-(2-fluoro-4-methylphenyl)-2-{[1-(pyrrolidin-1-yl)cyclopentyl]formamido}acetamide

• ChemBase编号: 777786
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: C1(C(=O)NCC(=O)Nc2c(cc(cc2)C)F)(N2CCCC2)CCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)CNC(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C19H26FN3O2/c1-14-6-7-16(15(20)12-14)22-17(24)13-21-18(25)19(8-2-3-9-19)23-10-4-5-11-23/h6-7,12H,2-5,8-11,13H2,1H3,(H,21,25)(H,22,24)
• InChIKey: JFAPTGHROLSLOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methylphenyl)-2-{[1-(pyrrolidin-1-yl)cyclopentyl]formamido}acetamide
• IUPAC传统名: N-(2-fluoro-4-methylphenyl)-2-{[1-(pyrrolidin-1-yl)cyclopentyl]formamido}acetamide
• 别名: N-{2-[(2-fluoro-4-methylphenyl)amino]-2-oxoethyl}-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.557415
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.16109544
• LogD (pH = 7.4): 1.6023902
• Log P: 2.6419413
• 摩尔折射率: 96.4051 cm^3
• 极化性: 36.343914 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.26
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5