2-(2-{[(2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}phenoxy)acetamide

• ChemBase编号: 471851
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: N(Cc1c(OCC(=O)N)cccc1)(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: NC(=O)COc1ccccc1CN(Cc1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C23H23N3O4/c24-23(27)15-28-20-6-2-1-5-19(20)14-26(13-18-4-3-9-25-11-18)12-17-7-8-21-22(10-17)30-16-29-21/h1-11H,12-16H2,(H2,24,27)
• InChIKey: KOCOCIYZPNKVDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-{[(2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}phenoxy)acetamide
• 别名: 2-(2-{[(1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Log P: 2.2825193
• 摩尔折射率: 111.8059 cm^3
• 极化性: 43.69074 Å^3
• 极化表面积: 86.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.320773
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.79505795
• LogD (pH = 7.4): 2.14348

Provided by Chembridge

• Log P: 1.89
• LOG S: -2.47
• 极化表面积: 86.91 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 1