(butan-2-yl)[(2,4-difluoro-3-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 597040
• 分子式: C18H22F2N2O
• 平均质量: 320.3768864
• 单一同位素质量: 320.17001977
• SMILES: c1(c(c(c(cc1)F)OC)F)CN(Cc1cnccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1ccc(c(c1F)OC)F)Cc1cccnc1)C
• InChI: InChI=1S/C18H22F2N2O/c1-4-13(2)22(11-14-6-5-9-21-10-14)12-15-7-8-16(19)18(23-3)17(15)20/h5-10,13H,4,11-12H2,1-3H3
• InChIKey: HDXOOIOCIOFUKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(2,4-difluoro-3-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(2,4-difluoro-3-methoxyphenyl)methyl](pyridin-3-ylmethyl)sec-butylamine
• 别名: N-(2,4-difluoro-3-methoxybenzyl)-N-(pyridin-3-ylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8571855
• LogD (pH = 7.4): 3.493301
• Log P: 3.8450813
• 摩尔折射率: 87.6438 cm^3
• 极化性: 33.42839 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -2.31
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7