(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)[(3,5-dimethoxyphenyl)methyl]amine hydrochloride

• ChemBase编号: 181935
• 分子式: C19H24ClNO3
• 平均质量: 349.85176
• 单一同位素质量: 349.14447131
• SMILES: c12C(OCCc1cccc2)CNCc1cc(cc(c1)OC)OC.Cl
• Canonical SMILES: COc1cc(CNCC2OCCc3c2cccc3)cc(c1)OC.Cl
• InChI: InChI=1S/C19H23NO3.ClH/c1-21-16-9-14(10-17(11-16)22-2)12-20-13-19-18-6-4-3-5-15(18)7-8-23-19;/h3-6,9-11,19-20H,7-8,12-13H2,1-2H3;1H
• InChIKey: IZVDHNXWOGYJCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)[(3,5-dimethoxyphenyl)methyl]amine hydrochloride
• IUPAC传统名: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)[(3,5-dimethoxyphenyl)methyl]amine hydrochloride

登记号

• PubChem SID: 164237845
• PubChem CID: 52993220

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.008042986
• LogD (pH = 7.4): 1.5140263
• Log P: 2.9934053
• 摩尔折射率: 90.8683 cm^3
• 极化性: 35.57091 Å^3
• 极化表面积: 39.72 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

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