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

• ChemBase编号: 222017
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c12c(OCO1)ccc(c2)CNCCNC1CC(OCC1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)NCCNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H26N2O3/c1-17(2)10-14(5-8-22-17)19-7-6-18-11-13-3-4-15-16(9-13)21-12-20-15/h3-4,9,14,18-19H,5-8,10-12H2,1-2H3
• InChIKey: PIAIRWUOQZBEBC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277927
• PubChem CID: 42648945

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6858506
• LogD (pH = 7.4): -0.87449825
• Log P: 1.4487625
• 摩尔折射率: 85.3298 cm^3
• 极化性: 34.218708 Å^3
• 极化表面积: 51.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds