{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl}(3,3-diphenylpropyl)amine hydrochloride

• ChemBase编号: 183396
• 分子式: C29H34ClNO3
• 平均质量: 480.03816
• 单一同位素质量: 479.22272163
• SMILES: c12cc(C3(CNCCC(c4ccccc4)c4ccccc4)CCOCC3)ccc1OCCO2.Cl
• Canonical SMILES: O1CCC(CC1)(CNCCC(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCCO2.Cl
• InChI: InChI=1S/C29H33NO3.ClH/c1-3-7-23(8-4-1)26(24-9-5-2-6-10-24)13-16-30-22-29(14-17-31-18-15-29)25-11-12-27-28(21-25)33-20-19-32-27;/h1-12,21,26,30H,13-20,22H2;1H
• InChIKey: XWTPUEVZVRYBCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl}(3,3-diphenylpropyl)amine hydrochloride
• IUPAC传统名: {[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl}(3,3-diphenylpropyl)amine hydrochloride

登记号

• PubChem SID: 164239306
• PubChem CID: 2836317

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8986549
• LogD (pH = 7.4): 2.2938495
• Log P: 5.132372
• 摩尔折射率: 132.0496 cm^3
• 极化性: 51.761555 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds