N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 690663
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: c1(C(=O)N(Cc2cc(OC(C)C)c(cc2)OC)C2CCCC2)nc(sc1)C
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)c1csc(n1)C)C1CCCC1
• InChI: InChI=1S/C21H28N2O3S/c1-14(2)26-20-11-16(9-10-19(20)25-4)12-23(17-7-5-6-8-17)21(24)18-13-27-15(3)22-18/h9-11,13-14,17H,5-8,12H2,1-4H3
• InChIKey: CXTGGZVPIXCHFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9761586
• LogD (pH = 7.4): 3.9761615
• Log P: 3.9761615
• 摩尔折射率: 107.3265 cm^3
• 极化性: 41.353333 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.13
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5