N-(butan-2-yl)-3-(3,4-difluorophenyl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 317733
• 分子式: C19H22F2N2O
• 平均质量: 332.3875864
• 单一同位素质量: 332.17001977
• SMILES: N(C(=O)CCc1cc(c(cc1)F)F)(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)CCc1ccc(c(c1)F)F)Cc1ccncc1)C
• InChI: InChI=1S/C19H22F2N2O/c1-3-14(2)23(13-16-8-10-22-11-9-16)19(24)7-5-15-4-6-17(20)18(21)12-15/h4,6,8-12,14H,3,5,7,13H2,1-2H3
• InChIKey: JMVHFAAEUQCLGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-3-(3,4-difluorophenyl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(3,4-difluorophenyl)-N-(pyridin-4-ylmethyl)-N-(sec-butyl)propanamide
• 别名: N-(sec-butyl)-3-(3,4-difluorophenyl)-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6744814
• LogD (pH = 7.4): 3.7824626
• Log P: 3.7840822
• 摩尔折射率: 90.1621 cm^3
• 极化性: 34.284966 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.01
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 7