N-methyl-2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 775453
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: Cc1ccc2c(c1)n(CC(=O)N(Cc1csc(n1)C(C)C)C)c(=O)o2
• InChI: InChI=1S/C18H21N3O3S/c1-11(2)17-19-13(10-25-17)8-20(4)16(22)9-21-14-7-12(3)5-6-15(14)24-18(21)23/h5-7,10-11H,8-9H2,1-4H3
• InChIKey: ABMDLPHYDRYINW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.164777
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.658237
• LogD (pH = 7.4): 2.658824
• Log P: 2.6588316
• 摩尔折射率: 95.0624 cm^3
• 极化性: 36.50095 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.92
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5