N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 490792
• 分子式: C18H18N2O2S2
• 平均质量: 358.47772
• 单一同位素质量: 358.08096983
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCO1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H18N2O2S2/c1-20(11-17-19-12-5-2-3-7-14(12)24-17)18(21)16-9-8-15(23-16)13-6-4-10-22-13/h2-3,5,7-9,13H,4,6,10-11H2,1H3
• InChIKey: NOSYFJSXUJVAKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.595715
• LogD (pH = 7.4): 3.595765
• Log P: 3.5957658
• 摩尔折射率: 95.3924 cm^3
• 极化性: 37.733524 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.41
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4