N-methyl-2-(2-phenyl-1H-imidazol-1-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

• ChemBase编号: 422950
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(noc2c1CCCC2)CN(C(=O)Cn1c(ncc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-23(13-17-16-9-5-6-10-18(16)26-22-17)19(25)14-24-12-11-21-20(24)15-7-3-2-4-8-15/h2-4,7-8,11-12H,5-6,9-10,13-14H2,1H3
• InChIKey: NRPRMIXFYGPXAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-phenyl-1H-imidazol-1-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(2-phenylimidazol-1-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• 别名: N-methyl-2-(2-phenyl-1H-imidazol-1-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.046095
• LogD (pH = 7.4): 2.5897694
• Log P: 2.6084533
• 摩尔折射率: 109.7574 cm^3
• 极化性: 38.03404 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: 2.1
• LOG S: -3.55
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5