N-[(5-methylthiophen-2-yl)methyl]-5-(propan-2-yl)-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 576390
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1sc(cc1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1noc(c1)C(C)C)Cc1ccccn1
• InChI: InChI=1S/C19H21N3O2S/c1-13(2)18-10-17(21-24-18)19(23)22(11-15-6-4-5-9-20-15)12-16-8-7-14(3)25-16/h4-10,13H,11-12H2,1-3H3
• InChIKey: XSOVOMOQAIBHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-5-(propan-2-yl)-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-[(5-methyl-2-thienyl)methyl]-N-(2-pyridinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9625204
• LogD (pH = 7.4): 3.9799511
• Log P: 3.9801784
• 摩尔折射率: 98.6374 cm^3
• 极化性: 37.00041 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 1.79
• LOG S: -2.02
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6