3-[(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 753888
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: n1c(oc(c1CN1CC(Cc2cc(C(=O)N)ccc2)CC1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CCC(C1)Cc1cccc(c1)C(=O)N)c1cccs1
• InChI: InChI=1S/C21H23N3O2S/c1-14-18(23-21(26-14)19-6-3-9-27-19)13-24-8-7-16(12-24)10-15-4-2-5-17(11-15)20(22)25/h2-6,9,11,16H,7-8,10,12-13H2,1H3,(H2,22,25)
• InChIKey: VWCKILCNIBTAEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 3-[(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)methyl]benzamide
• 别名: 3-[(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.607195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47736534
• LogD (pH = 7.4): 2.2512894
• Log P: 3.1392686
• 摩尔折射率: 117.7161 cm^3
• 极化性: 41.21557 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.5
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 6