methyl 4-(4-{[(2S)-2-carbamoylpyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase编号: 361791
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C18H21N3O4/c1-11-14(10-21-9-3-4-15(21)16(19)22)20-17(25-11)12-5-7-13(8-6-12)18(23)24-2/h5-8,15H,3-4,9-10H2,1-2H3,(H2,19,22)/t15-/m0/s1
• InChIKey: CDWXNJZBWSQGRF-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[(2S)-2-carbamoylpyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[(2S)-2-carbamoylpyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(4-{[(2S)-2-(aminocarbonyl)-1-pyrrolidinyl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.457098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34894434
• LogD (pH = 7.4): 1.3944687
• Log P: 1.4546088
• 摩尔折射率: 102.2576 cm^3
• 极化性: 35.84205 Å^3
• 极化表面积: 98.66 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.32
• 极化表面积: 98.66 Å^2