2-cyclopropyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 325379
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(nc2c(o1)cc(C(=O)NCCSc1n(ccn1)C)cc2)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CC1)NCCSc1nccn1C
• InChI: InChI=1S/C17H18N4O2S/c1-21-8-6-19-17(21)24-9-7-18-15(22)12-4-5-13-14(10-12)23-16(20-13)11-2-3-11/h4-6,8,10-11H,2-3,7,9H2,1H3,(H,18,22)
• InChIKey: YRGADWYTDROAFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1,3-benzoxazole-6-carboxamide
• 别名: 2-cyclopropyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.450743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0791078
• LogD (pH = 7.4): 2.2538648
• Log P: 2.2567513
• 摩尔折射率: 92.914 cm^3
• 极化性: 36.29906 Å^3
• 极化表面积: 72.95 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: 2.31
• LOG S: -5.53
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6