N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 400251
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c1(nc(sc1)CCC)C(=O)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC(c1ccc(o1)C)N1CCOCC1
• InChI: InChI=1S/C18H25N3O3S/c1-3-4-17-20-14(12-25-17)18(22)19-11-15(16-6-5-13(2)24-16)21-7-9-23-10-8-21/h5-6,12,15H,3-4,7-11H2,1-2H3,(H,19,22)
• InChIKey: CTVBXGAAXOUXPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.590923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9481081
• LogD (pH = 7.4): 2.200187
• Log P: 2.2045667
• 摩尔折射率: 97.4551 cm^3
• 极化性: 37.20406 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 1.06
• LOG S: -2.75
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7