N-(2-fluoro-5-methylphenyl)-N'-[2-methoxy-1-(pyridin-2-yl)ethyl]butanediamide

• ChemBase编号: 836076
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(NC(=O)CCC(=O)NC(c2ncccc2)COC)c(ccc(c1)C)F
• Canonical SMILES: COCC(c1ccccn1)NC(=O)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C19H22FN3O3/c1-13-6-7-14(20)16(11-13)22-18(24)8-9-19(25)23-17(12-26-2)15-5-3-4-10-21-15/h3-7,10-11,17H,8-9,12H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: RUHXEIYQTPWKEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-N'-[2-methoxy-1-(pyridin-2-yl)ethyl]butanediamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-N'-[2-methoxy-1-(pyridin-2-yl)ethyl]succinamide
• 别名: N-(2-fluoro-5-methylphenyl)-N'-(2-methoxy-1-pyridin-2-ylethyl)succinamide

理论计算性质

JChem

• Acid pKa: 11.691637
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8494011
• LogD (pH = 7.4): 1.8617485
• Log P: 1.861929
• 摩尔折射率: 96.5131 cm^3
• 极化性: 36.47373 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -1.5
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8