bis([1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl](2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amine); oxalic acid

• ChemBase编号: 180576
• 分子式: C40H44N2O12
• 平均质量: 744.78356
• 单一同位素质量: 744.28942486
• SMILES: O1C(COc2c1cccc2)C(NCC1Oc2c(OC1)cccc2)C.O1C(COc2c1cccc2)C(NCC1Oc2c(OC1)cccc2)C.C(=O)(C(=O)O)O
• Canonical SMILES: CC(C1COc2c(O1)cccc2)NCC1COc2c(O1)cccc2.CC(C1COc2c(O1)cccc2)NCC1COc2c(O1)cccc2.OC(=O)C(=O)O
• InChI: InChI=1S/2C19H21NO4.C2H2O4/c2*1-13(19-12-22-16-7-3-5-9-18(16)24-19)20-10-14-11-21-15-6-2-4-8-17(15)23-14;3-1(4)2(5)6/h2*2-9,13-14,19-20H,10-12H2,1H3;(H,3,4)(H,5,6)
• InChIKey: MWUSYOVGMAZZPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis([1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl](2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amine); oxalic acid
• IUPAC传统名: bis([1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl](2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amine); oxalic acid

登记号

• PubChem SID: 164236486
• PubChem CID: 71753087

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.05685733
• LogD (pH = 7.4): 1.663197
• Log P: 2.9729376
• 摩尔折射率: 88.5454 cm^3
• 极化性: 35.590057 Å^3
• 极化表面积: 48.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 0,5 (COOH)2
• 分类: Rare Derivatives of Natural Compounds