N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 778835
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1c(oc2c1cc(C(=O)N(CCn1cncc1)C)cc2)CCc1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1)CCn1cncc1
• InChI: InChI=1S/C22H22N4O2/c1-25(13-14-26-12-11-23-16-26)22(27)18-8-9-20-19(15-18)24-21(28-20)10-7-17-5-3-2-4-6-17/h2-6,8-9,11-12,15-16H,7,10,13-14H2,1H3
• InChIKey: GVIBXFZCUSLWOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-N-methyl-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.58
• LOG S: -4.72
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 107.299 cm^3
• 极化性: 41.71639 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3950417
• LogD (pH = 7.4): 2.8593807
• Log P: 2.926758