N-[1-(hydroxymethyl)cyclopentyl]-3-{[(5-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase编号: 429697
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: C(=O)(NC1(CO)CCCC1)c1cc(NCc2sc(cc2)C)ccc1
• Canonical SMILES: OCC1(CCCC1)NC(=O)c1cccc(c1)NCc1ccc(s1)C
• InChI: InChI=1S/C19H24N2O2S/c1-14-7-8-17(24-14)12-20-16-6-4-5-15(11-16)18(23)21-19(13-22)9-2-3-10-19/h4-8,11,20,22H,2-3,9-10,12-13H2,1H3,(H,21,23)
• InChIKey: SVYPYWMZKMHVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(hydroxymethyl)cyclopentyl]-3-{[(5-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC传统名: N-[1-(hydroxymethyl)cyclopentyl]-3-{[(5-methylthiophen-2-yl)methyl]amino}benzamide
• 别名: N-[1-(hydroxymethyl)cyclopentyl]-3-{[(5-methyl-2-thienyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 14.644847
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3910742
• LogD (pH = 7.4): 3.3919134
• Log P: 3.3919241
• 摩尔折射率: 99.3808 cm^3
• 极化性: 37.089493 Å^3
• 极化表面积: 61.36 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: 3
• Log P: 3.2
• LOG S: -4.45
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6