N-cyclopropyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 775236
• 分子式: C17H16N2O2S2
• 平均质量: 344.45114
• 单一同位素质量: 344.06531976
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N(C1CC1)Cc1cscc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cscc1)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C17H16N2O2S2/c20-16(18(13-5-6-13)9-12-7-8-22-11-12)10-19-17(21)14-3-1-2-4-15(14)23-19/h1-4,7-8,11,13H,5-6,9-10H2
• InChIKey: XTUVWPOUIZEKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(3-oxo-1,2-benzothiazol-2-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-cyclopropyl-2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.948283
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6704807
• LogD (pH = 7.4): 2.6704807
• Log P: 2.6704807
• 摩尔折射率: 91.035 cm^3
• 极化性: 35.264137 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.96
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5