2-(3-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 606637
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: n1c(oc2c1cc(C(=O)N[C@@H]1[C@H](CN(C1)C)OC)cc2)c1cc(F)ccc1
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1ccc2c(c1)nc(o2)c1cccc(c1)F)C
• InChI: InChI=1S/C20H20FN3O3/c1-24-10-16(18(11-24)26-2)22-19(25)12-6-7-17-15(9-12)23-20(27-17)13-4-3-5-14(21)8-13/h3-9,16,18H,10-11H2,1-2H3,(H,22,25)/t16-,18-/m0/s1
• InChIKey: WXNMFXSILHUNNZ-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-1,3-benzoxazole-5-carboxamide
• 别名: 2-(3-fluorophenyl)-N-[(3S*,4S*)-4-methoxy-1-methylpyrrolidin-3-yl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.537826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5037879
• LogD (pH = 7.4): 2.1352642
• Log P: 2.481332
• 摩尔折射率: 108.4502 cm^3
• 极化性: 39.13217 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.96
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4