N-cyclopentyl-2-{[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]amino}propanamide

• ChemBase编号: 319441
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1c(sc(c1C)CNC(C(=O)NC1CCCC1)C)c1ccccc1
• Canonical SMILES: O=C(C(NCc1sc(nc1C)c1ccccc1)C)NC1CCCC1
• InChI: InChI=1S/C19H25N3OS/c1-13-17(24-19(21-13)15-8-4-3-5-9-15)12-20-14(2)18(23)22-16-10-6-7-11-16/h3-5,8-9,14,16,20H,6-7,10-12H2,1-2H3,(H,22,23)
• InChIKey: OKLBNRYRLDEPOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]amino}propanamide
• IUPAC传统名: N-cyclopentyl-2-{[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]amino}propanamide
• 别名: N-cyclopentyl-2-{[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 15.364373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0320309
• LogD (pH = 7.4): 2.744263
• Log P: 3.2971501
• 摩尔折射率: 107.7022 cm^3
• 极化性: 38.715893 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: 3
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.51
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6