N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide

• ChemBase编号: 447729
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: O=C(N(Cc1noc(c1)C1CC1)C)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C17H17N3O3S/c1-19(9-12-8-14(23-18-12)11-6-7-11)16(21)10-20-17(22)13-4-2-3-5-15(13)24-20/h2-5,8,11H,6-7,9-10H2,1H3
• InChIKey: JAQXJJMJZUQLFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
• 别名: N-[(5-cyclopropylisoxazol-3-yl)methyl]-N-methyl-2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.998828
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4938214
• LogD (pH = 7.4): 1.4938222
• Log P: 1.4938222
• 摩尔折射率: 89.9809 cm^3
• 极化性: 34.389717 Å^3
• 极化表面积: 66.65 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: 1.5
• LOG S: -2.98
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5