2-(2-chloro-4-{[methyl({[1-(propan-2-yl)pyrrolidin-3-yl]methyl})amino]methyl}phenoxy)acetamide

• ChemBase编号: 819854
• 分子式: C18H28ClN3O2
• 平均质量: 353.88682
• 单一同位素质量: 353.18700483
• SMILES: N1(CC(CN(Cc2cc(c(OCC(=O)N)cc2)Cl)C)CC1)C(C)C
• Canonical SMILES: CN(Cc1ccc(c(c1)Cl)OCC(=O)N)CC1CCN(C1)C(C)C
• InChI: InChI=1S/C18H28ClN3O2/c1-13(2)22-7-6-15(11-22)10-21(3)9-14-4-5-17(16(19)8-14)24-12-18(20)23/h4-5,8,13,15H,6-7,9-12H2,1-3H3,(H2,20,23)
• InChIKey: ILDUDZWIBHMTAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[methyl({[1-(propan-2-yl)pyrrolidin-3-yl]methyl})amino]methyl}phenoxy)acetamide
• IUPAC传统名: 2-[2-chloro-4-({[(1-isopropylpyrrolidin-3-yl)methyl](methyl)amino}methyl)phenoxy]acetamide
• 别名: 2-(2-chloro-4-{[[(1-isopropylpyrrolidin-3-yl)methyl](methyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.392502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6207716
• LogD (pH = 7.4): -1.299714
• Log P: 1.8898346
• 摩尔折射率: 98.5122 cm^3
• 极化性: 38.517643 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.81
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 8