N-[3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl}amino)-4-fluorophenyl]propanamide

• ChemBase编号: 750554
• 分子式: C16H22FN3O4
• 平均质量: 339.3619832
• 单一同位素质量: 339.15943442
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1cc(NC(=O)CC)ccc1F
• Canonical SMILES: CCN(C(=O)Nc1cc(NC(=O)CC)ccc1F)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C16H22FN3O4/c1-3-15(22)18-10-5-6-11(17)12(7-10)19-16(23)20(4-2)13-8-24-9-14(13)21/h5-7,13-14,21H,3-4,8-9H2,1-2H3,(H,18,22)(H,19,23)/t13-,14-/m0/s1
• InChIKey: YVGQZHHYTOKQHA-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl}amino)-4-fluorophenyl]propanamide
• IUPAC传统名: N-[3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl}amino)-4-fluorophenyl]propanamide
• 别名: N-{3-[({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}carbonyl)amino]-4-fluorophenyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.2777405
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9734499
• LogD (pH = 7.4): 0.9733959
• Log P: 0.97345054
• 摩尔折射率: 88.5532 cm^3
• 极化性: 32.65076 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 0.85
• LOG S: -2.4
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5