2-(2-chloro-4-fluorophenoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 593160
• 分子式: C17H17ClFN3O4
• 平均质量: 381.7859832
• 单一同位素质量: 381.08916194
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H17ClFN3O4/c18-11-7-10(19)4-5-14(11)25-9-15-21-13(8-26-15)17(24)22-12-3-1-2-6-20-16(12)23/h4-5,7-8,12H,1-3,6,9H2,(H,20,23)(H,22,24)/t12-/m0/s1
• InChIKey: YPJHULWVXQWMTO-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(3S)-2-oxo-3-azepanyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.209312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7190579
• LogD (pH = 7.4): 1.719052
• Log P: 1.719058
• 摩尔折射率: 90.4853 cm^3
• 极化性: 34.58764 Å^3
• 极化表面积: 93.46 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: 5
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.46
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 5