N-methyl-3-phenoxy-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 535606
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: n1c(scc1CN(C(=O)CCOc1ccccc1)C)C(C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)CCOc1ccccc1
• InChI: InChI=1S/C17H22N2O2S/c1-13(2)17-18-14(12-22-17)11-19(3)16(20)9-10-21-15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3
• InChIKey: HTLMSRIKNXGHBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-phenoxy-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-phenoxypropanamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-phenoxypropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0017102
• LogD (pH = 7.4): 3.0022972
• Log P: 3.0023048
• 摩尔折射率: 87.8617 cm^3
• 极化性: 34.233932 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.84
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7