8-[7-methyl-4-(pyrrolidin-1-ylmethyl)furo[2,3-c]pyridin-2-yl]-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one hydrochloride

• ChemBase编号: 227628
• 分子式: C23H21ClN2O5
• 平均质量: 440.87624
• 单一同位素质量: 440.11389946
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)OCO2)oc2c(c1)c(CN1CCCC1)cnc2C.Cl
• Canonical SMILES: O=c1oc2cc3OCOc3cc2c(c1)c1cc2c(o1)c(C)ncc2CN1CCCC1.Cl
• InChI: InChI=1S/C23H20N2O5.ClH/c1-13-23-15(14(10-24-13)11-25-4-2-3-5-25)6-18(30-23)17-8-22(26)29-19-9-21-20(7-16(17)19)27-12-28-21;/h6-10H,2-5,11-12H2,1H3;1H
• InChIKey: VWAFPCVSVFXMGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[7-methyl-4-(pyrrolidin-1-ylmethyl)furo[2,3-c]pyridin-2-yl]-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one hydrochloride
• IUPAC传统名: 8-[7-methyl-4-(pyrrolidin-1-ylmethyl)furo[2,3-c]pyridin-2-yl]-2H-[1,3]dioxolo[4,5-g]chromen-6-one hydrochloride

登记号

• PubChem SID: 164283538
• PubChem CID: 71754750

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.80122584
• LogD (pH = 7.4): 0.9226686
• Log P: 2.1798081
• 摩尔折射率: 118.1051 cm^3
• 极化性: 43.000378 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds