5-methyl-N-{3-[(pyridin-3-yl)amino]propyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 576699
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)NCCCNc1cnccc1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C18H23N3OS/c1-13-5-6-16-14(10-13)11-17(23-16)18(22)21-9-3-8-20-15-4-2-7-19-12-15/h2,4,7,11-13,20H,3,5-6,8-10H2,1H3,(H,21,22)
• InChIKey: QAWIGSJKEJXQFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{3-[(pyridin-3-yl)amino]propyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-[3-(pyridin-3-ylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: 5-methyl-N-[3-(3-pyridinylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.65281
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.639744
• LogD (pH = 7.4): 2.9425538
• Log P: 2.9489427
• 摩尔折射率: 95.8832 cm^3
• 极化性: 35.506836 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.84
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6