N-methyl-3-(naphthalen-1-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 341930
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: C1(C(=O)N(Cc2ncsc2)C)ON=C(C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N(Cc1cscn1)C)C1ON=C(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H19N3O2S/c1-23(11-17-12-26-13-21-17)20(24)19-10-16(22-25-19)9-15-7-4-6-14-5-2-3-8-18(14)15/h2-8,12-13,19H,9-11H2,1H3
• InChIKey: WTUGNJATQSXNFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(naphthalen-1-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-methyl-3-(naphthalen-1-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-methyl-3-(1-naphthylmethyl)-N-(1,3-thiazol-4-ylmethyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.356569
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0468836
• LogD (pH = 7.4): 3.0509138
• Log P: 3.0509655
• 摩尔折射率: 100.5555 cm^3
• 极化性: 39.980057 Å^3
• 极化表面积: 54.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.13
• 极化表面积: 54.79 Å^2
• 可自由旋转的化学键: 5