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

• ChemBase编号: 454502
• 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)N(CC1N(CCC1)C)C)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)N(CC1CCCN1C)C
• InChI: InChI=1S/C22H25N3O3/c1-24-11-5-7-17(24)14-25(2)22(26)16-9-10-19-20(13-16)28-21(23-19)15-6-4-8-18(12-15)27-3/h4,6,8-10,12-13,17H,5,7,11,14H2,1-3H3
• InChIKey: FDHYLFXPNLKQRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14093548
• LogD (pH = 7.4): 1.9007938
• Log P: 2.9691658
• 摩尔折射率: 118.39 cm^3
• 极化性: 43.154343 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -2.79
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4