N-methyl-N-{2-[(oxan-3-ylmethyl)carbamoyl]phenyl}thiophene-2-carboxamide

• ChemBase编号: 608122
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: C(=O)(N(c1c(C(=O)NCC2COCCC2)cccc1)C)c1sccc1
• Canonical SMILES: O=C(c1ccccc1N(C(=O)c1cccs1)C)NCC1CCCOC1
• InChI: InChI=1S/C19H22N2O3S/c1-21(19(23)17-9-5-11-25-17)16-8-3-2-7-15(16)18(22)20-12-14-6-4-10-24-13-14/h2-3,5,7-9,11,14H,4,6,10,12-13H2,1H3,(H,20,22)
• InChIKey: BHGUXWFFOTUTJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[(oxan-3-ylmethyl)carbamoyl]phenyl}thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-{2-[(oxan-3-ylmethyl)carbamoyl]phenyl}thiophene-2-carboxamide
• 别名: N-methyl-N-(2-{[(tetrahydro-2H-pyran-3-ylmethyl)amino]carbonyl}phenyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.408342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3797379
• LogD (pH = 7.4): 2.3797379
• Log P: 2.379738
• 摩尔折射率: 98.7671 cm^3
• 极化性: 37.315304 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.88
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5