N,N-dimethyl-5-{[(oxan-4-yl)carbamoyl]amino}-1-benzothiophene-2-carboxamide

• ChemBase编号: 829966
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(sc2c(c1)cc(NC(=O)NC1CCOCC1)cc2)C(=O)N(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc(s2)C(=O)N(C)C)NC1CCOCC1
• InChI: InChI=1S/C17H21N3O3S/c1-20(2)16(21)15-10-11-9-13(3-4-14(11)24-15)19-17(22)18-12-5-7-23-8-6-12/h3-4,9-10,12H,5-8H2,1-2H3,(H2,18,19,22)
• InChIKey: LPPKLRHEILVADW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[(oxan-4-yl)carbamoyl]amino}-1-benzothiophene-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{[(oxan-4-yl)carbamoyl]amino}-1-benzothiophene-2-carboxamide
• 别名: N,N-dimethyl-5-{[(tetrahydro-2H-pyran-4-ylamino)carbonyl]amino}-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.347261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3687295
• LogD (pH = 7.4): 1.368729
• Log P: 1.3687295
• 摩尔折射率: 94.9659 cm^3
• 极化性: 36.38651 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.07
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3