[(3-chloro-5-fluoro-4-methoxyphenyl)methyl](furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amine

• ChemBase编号: 611710
• 分子式: C19H24ClFN2O3
• 平均质量: 382.8568632
• 单一同位素质量: 382.14594854
• SMILES: c1(c(cc(cc1Cl)CN(Cc1occc1)CCN1CCOCC1)F)OC
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN(Cc1ccco1)CCN1CCOCC1
• InChI: InChI=1S/C19H24ClFN2O3/c1-24-19-17(20)11-15(12-18(19)21)13-23(14-16-3-2-8-26-16)5-4-22-6-9-25-10-7-22/h2-3,8,11-12H,4-7,9-10,13-14H2,1H3
• InChIKey: HUWKPHXOTMARGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-5-fluoro-4-methoxyphenyl)methyl](furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: [(3-chloro-5-fluoro-4-methoxyphenyl)methyl](furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amine
• 别名: (3-chloro-5-fluoro-4-methoxybenzyl)(2-furylmethyl)(2-morpholin-4-ylethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0767752
• LogD (pH = 7.4): 2.7240052
• Log P: 3.0885818
• 摩尔折射率: 100.1822 cm^3
• 极化性: 38.643196 Å^3
• 极化表面积: 38.08 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: 5
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.26
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 8