N-(3-cyanothiophen-2-yl)-4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide

• ChemBase编号: 704792
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(c(C#N)ccs1)NC(=O)c1ccc(CN([C@@H]2[C@@H](O)COC2)CC)cc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1ccc(cc1)C(=O)Nc1sccc1C#N
• InChI: InChI=1S/C19H21N3O3S/c1-2-22(16-11-25-12-17(16)23)10-13-3-5-14(6-4-13)18(24)21-19-15(9-20)7-8-26-19/h3-8,16-17,23H,2,10-12H2,1H3,(H,21,24)/t16-,17-/m0/s1
• InChIKey: ITCNFMNZZSJSPK-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyanothiophen-2-yl)-4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide
• IUPAC传统名: N-(3-cyanothiophen-2-yl)-4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide
• 别名: N-(3-cyano-2-thienyl)-4-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 11.218666
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12557393
• LogD (pH = 7.4): 1.6421282
• Log P: 2.376801
• 摩尔折射率: 101.5773 cm^3
• 极化性: 38.455734 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.69
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6