N-[2-(5-methylthiophen-2-yl)ethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 357795
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CCNC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H21N3O3S/c1-12-2-3-14(23-12)4-5-17-16(20)15-10-13(22-18-15)11-19-6-8-21-9-7-19/h2-3,10H,4-9,11H2,1H3,(H,17,20)
• InChIKey: KCEBEGQTWPMEIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylthiophen-2-yl)ethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(5-methylthiophen-2-yl)ethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[2-(5-methyl-2-thienyl)ethyl]-5-(4-morpholinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.212645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8418245
• LogD (pH = 7.4): 2.010097
• Log P: 2.0127318
• 摩尔折射率: 90.022 cm^3
• 极化性: 33.60569 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: 1.64
• LOG S: -3.14
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6