N-cyclopropyl-N-[(3-methylthiophen-2-yl)methyl]-2,1-benzoxazole-3-carboxamide

• ChemBase编号: 825914
• 分子式: C17H16N2O2S
• 平均质量: 312.38614
• 单一同位素质量: 312.09324876
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)C2CC2)c2c(no1)cccc2
• Canonical SMILES: O=C(c1onc2c1cccc2)N(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C17H16N2O2S/c1-11-8-9-22-15(11)10-19(12-6-7-12)17(20)16-13-4-2-3-5-14(13)18-21-16/h2-5,8-9,12H,6-7,10H2,1H3
• InChIKey: AHMIBCNSOSKADW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-methylthiophen-2-yl)methyl]-2,1-benzoxazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(3-methylthiophen-2-yl)methyl]-2,1-benzoxazole-3-carboxamide
• 别名: N-cyclopropyl-N-[(3-methyl-2-thienyl)methyl]-2,1-benzisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5474522
• LogD (pH = 7.4): 3.5474522
• Log P: 3.5474522
• 摩尔折射率: 86.0824 cm^3
• 极化性: 33.31569 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.2
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4