2-(dimethyl-1,3-thiazol-4-yl)-N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]acetamide

• ChemBase编号: 778785
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c1(nc(sc1C)C)CC(=O)N(Cc1occc1)CCN1CCOCC1
• Canonical SMILES: O=C(N(Cc1ccco1)CCN1CCOCC1)Cc1nc(sc1C)C
• InChI: InChI=1S/C18H25N3O3S/c1-14-17(19-15(2)25-14)12-18(22)21(13-16-4-3-9-24-16)6-5-20-7-10-23-11-8-20/h3-4,9H,5-8,10-13H2,1-2H3
• InChIKey: WTDHGKYROKEJSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-4-yl)-N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-4-yl)-N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]acetamide
• 别名: 2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-(2-furylmethyl)-N-(2-morpholin-4-ylethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1240592
• LogD (pH = 7.4): 1.6372421
• Log P: 1.6498361
• 摩尔折射率: 97.4117 cm^3
• 极化性: 37.394276 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.35
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7