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

• ChemBase编号: 613415
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(nc2c(o1)cc(C(=O)NCCC1N(CCC1)C)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C22H25N3O3/c1-25-12-4-6-17(25)10-11-23-21(26)15-8-9-19-20(14-15)28-22(24-19)16-5-3-7-18(13-16)27-2/h3,5,7-9,13-14,17H,4,6,10-12H2,1-2H3,(H,23,26)
• InChIKey: JGXNIENFCRNSMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.457313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52054524
• LogD (pH = 7.4): 0.9066181
• Log P: 2.8054495
• 摩尔折射率: 118.3587 cm^3
• 极化性: 43.154472 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.35
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5