N-(oxolan-2-ylmethyl)-5-(propan-2-yl)-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 750623
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C17H22N2O3S/c1-12(2)16-8-15(18-22-16)17(20)19(9-13-5-7-23-11-13)10-14-4-3-6-21-14/h5,7-8,11-12,14H,3-4,6,9-10H2,1-2H3
• InChIKey: ZVAOMSPZEOMAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-5-(propan-2-yl)-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0321946
• LogD (pH = 7.4): 3.0321946
• Log P: 3.0321946
• 摩尔折射率: 90.1182 cm^3
• 极化性: 33.90905 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.28
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6