N-(4-fluoro-3-{[methyl(oxan-2-ylmethyl)carbamoyl]amino}phenyl)propanamide

• ChemBase编号: 512719
• 分子式: C17H24FN3O3
• 平均质量: 337.3891632
• 单一同位素质量: 337.18016986
• SMILES: C(=O)(Nc1cc(NC(=O)CC)ccc1F)N(CC1OCCCC1)C
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)NC(=O)N(CC1CCCCO1)C)F
• InChI: InChI=1S/C17H24FN3O3/c1-3-16(22)19-12-7-8-14(18)15(10-12)20-17(23)21(2)11-13-6-4-5-9-24-13/h7-8,10,13H,3-6,9,11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: XVPGZPALFVNFRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-3-{[methyl(oxan-2-ylmethyl)carbamoyl]amino}phenyl)propanamide
• IUPAC传统名: N-(4-fluoro-3-{[methyl(oxan-2-ylmethyl)carbamoyl]amino}phenyl)propanamide
• 别名: N-[4-fluoro-3-({[methyl(tetrahydro-2H-pyran-2-ylmethyl)amino]carbonyl}amino)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.315296
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.268868
• LogD (pH = 7.4): 2.2688184
• Log P: 2.2688687
• 摩尔折射率: 91.9531 cm^3
• 极化性: 33.80563 Å^3
• 极化表面积: 70.67 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: 1.8
• LOG S: -3.2
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5