2-{[(3-methylthiophen-2-yl)methyl]amino}-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase编号: 398758
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: C(=O)(c1c(NCc2c(ccs2)C)cccc1)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccccc1NCc1sccc1C
• InChI: InChI=1S/C19H23N3O2S/c1-13-9-11-25-17(13)12-21-15-7-3-2-6-14(15)18(23)22-16-8-4-5-10-20-19(16)24/h2-3,6-7,9,11,16,21H,4-5,8,10,12H2,1H3,(H,20,24)(H,22,23)/t16-/m0/s1
• InChIKey: YSKGYCSBAFTWSJ-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0906725
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.278095
• LogD (pH = 7.4): 3.2781546
• Log P: 3.2781553
• 摩尔折射率: 101.4614 cm^3
• 极化性: 37.68676 Å^3
• 极化表面积: 70.23 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: 2
• 质子供体: 3
• Log P: 2.87
• LOG S: -4.26
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5