N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 682558
• 分子式: C20H19N5O3S
• 平均质量: 409.46156
• 单一同位素质量: 409.12086049
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)cccn2)NCCSc1nccn1C
• InChI: InChI=1S/C20H19N5O3S/c1-25-9-7-23-20(25)29-10-8-22-19(26)18-12-16(28-24-18)13-27-15-4-5-17-14(11-15)3-2-6-21-17/h2-7,9,11-12H,8,10,13H2,1H3,(H,22,26)
• InChIKey: FXYJIODJQGTBDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.170478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.172106
• LogD (pH = 7.4): 2.3985267
• Log P: 2.4021242
• 摩尔折射率: 110.3536 cm^3
• 极化性: 42.800922 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.5
• LOG S: -6.08
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8