(2H-1,3-benzodioxol-5-ylmethyl)({2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl})amine; oxalic acid

• ChemBase编号: 191150
• 分子式: C26H33NO8
• 平均质量: 487.54212
• 单一同位素质量: 487.22061702
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)(C)C)CCNCc1cc2c(OCO2)cc1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1ccccc1C1(CCNCc2ccc3c(c2)OCO3)CCOC(C1)(C)C
• InChI: InChI=1S/C24H31NO4.C2H2O4/c1-23(2)16-24(11-13-29-23,19-6-4-5-7-20(19)26-3)10-12-25-15-18-8-9-21-22(14-18)28-17-27-21;3-1(4)2(5)6/h4-9,14,25H,10-13,15-17H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: HAHVJAIXUUVCLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)({2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl})amine; oxalic acid
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)({2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl})amine; oxalic acid

登记号

• PubChem SID: 164247060
• PubChem CID: 2937801

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72005117
• LogD (pH = 7.4): 1.6627634
• Log P: 3.9165614
• 摩尔折射率: 113.1347 cm^3
• 极化性: 44.727913 Å^3
• 极化表面积: 48.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: (COOH)2
• 分类: Derivatives & analogs of Natural Compounds