1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-nonylurea

• ChemBase编号: 189833
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: c12C(NC(=O)NCCCCCCCCC)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: CCCCCCCCCNC(=O)NC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C22H35N3O4/c1-4-5-6-7-8-9-10-12-23-22(26)24-21-18-16(11-13-25(21)2)14-17-19(20(18)27-3)29-15-28-17/h14,21H,4-13,15H2,1-3H3,(H2,23,24,26)
• InChIKey: BARGXDSYDJLKHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-nonylurea
• IUPAC传统名: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-nonylurea

登记号

• PubChem SID: 164245743
• PubChem CID: 3758315

理论计算性质

• Acid pKa: 14.202739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.065543
• LogD (pH = 7.4): 4.2026463
• Log P: 4.204707
• 摩尔折射率: 112.7236 cm^3
• 极化性: 44.15884 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds