N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 652474
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: c1(noc(c1)C)C(=O)NCCSCc1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)c1noc(c1)C)C
• InChI: InChI=1S/C15H21N3O3S/c1-11-8-14(17-21-11)15(19)16-6-7-22-10-13-5-4-12(20-13)9-18(2)3/h4-5,8H,6-7,9-10H2,1-3H3,(H,16,19)
• InChIKey: SDICCZVZTNUOPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.424276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3563863
• LogD (pH = 7.4): 0.41390058
• Log P: 1.1763206
• 摩尔折射率: 89.0056 cm^3
• 极化性: 33.053005 Å^3
• 极化表面积: 71.51 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.19
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 8