N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 707756
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(C(=O)NCCC2OCCN(Cc3occc3)C2)scnc1
• Canonical SMILES: O=C(c1cncs1)NCCC1OCCN(C1)Cc1ccco1
• InChI: InChI=1S/C15H19N3O3S/c19-15(14-8-16-11-22-14)17-4-3-13-10-18(5-7-21-13)9-12-2-1-6-20-12/h1-2,6,8,11,13H,3-5,7,9-10H2,(H,17,19)
• InChIKey: RFIWXSDZJKLMGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-1,3-thiazole-5-carboxamide
• 别名: N-{2-[4-(2-furylmethyl)morpholin-2-yl]ethyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.629634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55222964
• LogD (pH = 7.4): 0.48464438
• Log P: 0.543385
• 摩尔折射率: 83.6583 cm^3
• 极化性: 31.867884 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.53
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6