2-(1,2-benzoxazol-3-yl)-N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase编号: 527944
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(noc2c1cccc2)CC(=O)N(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)Cc1noc2c1cccc2
• InChI: InChI=1S/C17H18N4O2/c1-20-9-8-18-16(20)11-21(12-6-7-12)17(22)10-14-13-4-2-3-5-15(13)23-19-14/h2-5,8-9,12H,6-7,10-11H2,1H3
• InChIKey: FBVAYITXCGQQFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2-benzoxazol-3-yl)-N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(1,2-benzoxazol-3-yl)-N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: 2-(1,2-benzisoxazol-3-yl)-N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.84051186
• LogD (pH = 7.4): 1.3714272
• Log P: 1.3890873
• 摩尔折射率: 85.3812 cm^3
• 极化性: 33.526283 Å^3
• 极化表面积: 64.16 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: 0.63
• LOG S: -2.0
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5