({6-chloro-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)(cyclopentylmethyl)amine

• ChemBase编号: 62445
• 分子式: C17H19ClN2O2
• 平均质量: 318.79796
• 单一同位素质量: 318.11350554
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CNCC1CCCC1)Cl
• Canonical SMILES: Clc1nc2cc3OCOc3cc2cc1CNCC1CCCC1
• InChI: InChI=1S/C17H19ClN2O2/c18-17-13(9-19-8-11-3-1-2-4-11)5-12-6-15-16(22-10-21-15)7-14(12)20-17/h5-7,11,19H,1-4,8-10H2
• InChIKey: BFJYFFAZTRRBSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({6-chloro-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)(cyclopentylmethyl)amine
• IUPAC传统名: ({6-chloro-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)(cyclopentylmethyl)amine
• 别名: (6-Chloro-[1,3]dioxolo[4,5-g]quinolin-7-ylmethyl)-cyclopentylmethyl-amine

登记号

• MDL号: MFCD11052032
• PubChem SID: 162028184
• PubChem CID: 25916010

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6976761
• LogD (pH = 7.4): 2.0279586
• Log P: 3.8064191
• 摩尔折射率: 86.0043 cm^3
• 极化性: 35.012703 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false