N-methyl-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidine-3-carboxamide

• ChemBase编号: 663548
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C18H23N3O2S/c1-12-16(11-21-9-8-14(10-21)17(22)19-2)20-18(23-12)13-4-6-15(24-3)7-5-13/h4-7,14H,8-11H2,1-3H3,(H,19,22)
• InChIKey: BDFNPUVJQPXBMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidine-3-carboxamide
• 别名: N-methyl-1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.6323468
• LogD (pH = 7.4): 1.1417211
• Log P: 1.9917375
• 摩尔折射率: 108.1439 cm^3
• 极化性: 38.12517 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.4071245
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.09
• LOG S: -3.5
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4