{4-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}methanamine

• ChemBase编号: 692337
• 分子式: C18H20Cl2N2O
• 平均质量: 351.2702
• 单一同位素质量: 350.09526863
• SMILES: c1(c(c(Oc2ccc(cc2)CN)ccc1Cl)Cl)CN1CCCC1
• Canonical SMILES: NCc1ccc(cc1)Oc1ccc(c(c1Cl)CN1CCCC1)Cl
• InChI: InChI=1S/C18H20Cl2N2O/c19-16-7-8-17(23-14-5-3-13(11-21)4-6-14)18(20)15(16)12-22-9-1-2-10-22/h3-8H,1-2,9-12,21H2
• InChIKey: JOUBNTKWCYPUIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}methanamine
• IUPAC传统名: {4-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}methanamine
• 别名: 1-{4-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.409851
• LogD (pH = 7.4): 1.9584225
• Log P: 4.154585
• 摩尔折射率: 96.4655 cm^3
• 极化性: 37.774616 Å^3
• 极化表面积: 38.49 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: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.2
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 5