(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({7-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]heptyl})amine dihydroiodide

• ChemBase编号: 199301
• 分子式: C27H40I2N2O2
• 平均质量: 678.42764
• 单一同位素质量: 678.11792453
• SMILES: c12C(OCCc1cccc2)CNCCCCCCCNCC1c2c(CCO1)cccc2.I.I
• Canonical SMILES: C(CCCNCC1OCCc2c1cccc2)CCCNCC1OCCc2c1cccc2.I.I
• InChI: InChI=1S/C27H38N2O2.2HI/c1(2-8-16-28-20-26-24-12-6-4-10-22(24)14-18-30-26)3-9-17-29-21-27-25-13-7-5-11-23(25)15-19-31-27;;/h4-7,10-13,26-29H,1-3,8-9,14-21H2;2*1H
• InChIKey: JQLUEJYQBBEHTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({7-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]heptyl})amine dihydroiodide
• IUPAC传统名: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({7-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]heptyl})amine dihydroiodide

登记号

• PubChem SID: 164255211
• PubChem CID: 52993867

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4666681
• LogD (pH = 7.4): 0.55218416
• Log P: 4.908053
• 摩尔折射率: 128.0026 cm^3
• 极化性: 50.398655 Å^3
• 极化表面积: 42.52 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2 HI
• 分类: Rare Derivatives of Natural Compounds