2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 798286
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: c12n(c(nc1cc(cc2)C(=O)N(CC)CC)Cc1ccc(cc1)OCC)C[C@@H]1N(CCC1)C
• Canonical SMILES: CCOc1ccc(cc1)Cc1nc2c(n1C[C@H]1CCCN1C)ccc(c2)C(=O)N(CC)CC
• InChI: InChI=1S/C27H36N4O2/c1-5-30(6-2)27(32)21-12-15-25-24(18-21)28-26(31(25)19-22-9-8-16-29(22)4)17-20-10-13-23(14-11-20)33-7-3/h10-15,18,22H,5-9,16-17,19H2,1-4H3/t22-/m1/s1
• InChIKey: WAVFWCJMJRGYQT-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1,3-benzodiazole-5-carboxamide
• 别名: 2-((4-ethoxyphenyl)methyl)-n,n-diethyl-1-(((2r)-1-methyl-2-pyrrolidinyl)methyl)-1h-benzimidazole-5-carboxamide

登记号

• CAS号: 474016-50-7

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.78091276
• LogD (pH = 7.4): 2.2771034
• Log P: 4.1355386
• 摩尔折射率: 133.8389 cm^3
• 极化性: 52.348732 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%