2-chloro-5-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl}amino)-N-(propan-2-yl)benzamide

• ChemBase编号: 615913
• 分子式: C17H24ClN3O4
• 平均质量: 369.84316
• 单一同位素质量: 369.14553394
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1cc(C(=O)NC(C)C)c(cc1)Cl
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1ccc(c(c1)C(=O)NC(C)C)Cl
• InChI: InChI=1S/C17H24ClN3O4/c1-4-21(14-8-25-9-15(14)22)17(24)20-11-5-6-13(18)12(7-11)16(23)19-10(2)3/h5-7,10,14-15,22H,4,8-9H2,1-3H3,(H,19,23)(H,20,24)/t14-,15-/m0/s1
• InChIKey: FWYOQMIGTYFJFI-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl}amino)-N-(propan-2-yl)benzamide
• IUPAC传统名: 2-chloro-5-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl}amino)-N-isopropylbenzamide
• 别名: 2-chloro-5-[({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}carbonyl)amino]-N-isopropylbenzamide

理论计算性质

JChem

• Acid pKa: 12.840677
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3442464
• LogD (pH = 7.4): 1.344245
• Log P: 1.3442464
• 摩尔折射率: 96.7942 cm^3
• 极化性: 36.47276 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: 0.96
• LOG S: -2.72
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5