N,4-dimethyl-2-(propan-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 711470
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1sc(nc1C)C(C)C)Cc1noc2c1CCCC2
• InChI: InChI=1S/C17H23N3O2S/c1-10(2)16-18-11(3)15(23-16)17(21)20(4)9-13-12-7-5-6-8-14(12)22-19-13/h10H,5-9H2,1-4H3
• InChIKey: KPMXHWOSUWAMOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-2-(propan-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N,4-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-N,4-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9472098
• LogD (pH = 7.4): 2.9472651
• Log P: 2.9472656
• 摩尔折射率: 91.202 cm^3
• 极化性: 33.94609 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.32
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4