1-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 726807
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)N(Cc1c(C)cccc1)CC=C)c2
• Canonical SMILES: C=CCN(C(=O)c1ccc2c(c1)ncn2CCO)Cc1ccccc1C
• InChI: InChI=1S/C21H23N3O2/c1-3-10-23(14-18-7-5-4-6-16(18)2)21(26)17-8-9-20-19(13-17)22-15-24(20)11-12-25/h3-9,13,15,25H,1,10-12,14H2,2H3
• InChIKey: DGIBPZGJPJWMTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-1,3-benzodiazole-5-carboxamide
• 别名: N-allyl-1-(2-hydroxyethyl)-N-(2-methylbenzyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.456238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9964278
• LogD (pH = 7.4): 3.059333
• Log P: 3.0602148
• 摩尔折射率: 103.8458 cm^3
• 极化性: 40.19871 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.21
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7