N-[(3-methylphenyl)methyl]-2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 477281
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N(Cc1cc(ccc1)C)CC1OCCC1
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)Cn1c(=O)[nH]c2c1cccc2)CC1CCCO1
• InChI: InChI=1S/C22H25N3O3/c1-16-6-4-7-17(12-16)13-24(14-18-8-5-11-28-18)21(26)15-25-20-10-3-2-9-19(20)23-22(25)27/h2-4,6-7,9-10,12,18H,5,8,11,13-15H2,1H3,(H,23,27)
• InChIKey: HZJUNKRDTDQNBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-[(3-methylphenyl)methyl]-2-(2-oxo-3H-1,3-benzodiazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-(3-methylbenzyl)-2-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.872666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.965285
• LogD (pH = 7.4): 2.9652836
• Log P: 2.965285
• 摩尔折射率: 108.7194 cm^3
• 极化性: 41.021328 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.04
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 6