2-[(3-chlorophenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 860808
• 分子式: C22H24ClN3O2
• 平均质量: 397.89786
• 单一同位素质量: 397.1557047
• SMILES: n1c(oc2c1ccc(C(=O)NCCC1N(CCC1)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: CN1CCCC1CCNC(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H24ClN3O2/c1-26-11-3-6-18(26)9-10-24-22(27)16-7-8-19-20(14-16)28-21(25-19)13-15-4-2-5-17(23)12-15/h2,4-5,7-8,12,14,18H,3,6,9-11,13H2,1H3,(H,24,27)
• InChIKey: NAAYSUOAZQOANK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-chlorobenzyl)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.460079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17378108
• LogD (pH = 7.4): 1.6009037
• Log P: 3.4997997
• 摩尔折射率: 110.7613 cm^3
• 极化性: 43.562073 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 4.49
• LOG S: -5.27
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6