[3-(2-methoxy-5-methylphenyl)-3-phenylpropyl]bis[(2H7)propan-2-yl]amine

• ChemBase编号: 167919
• 分子式: C23H33NO
• 平均质量: 339.51422
• 单一同位素质量: 339.25621468
• SMILES: c1cc(cc(c1OC)C(CCN(C(C)C)C(C)C)c1ccccc1)C
• Canonical SMILES: COc1ccc(cc1C(c1ccccc1)CCN(C(C)C)C(C)C)C
• InChI: InChI=1S/C23H33NO/c1-17(2)24(18(3)4)15-14-21(20-10-8-7-9-11-20)22-16-19(5)12-13-23(22)25-6/h7-13,16-18,21H,14-15H2,1-6H3
• InChIKey: CCXFTVHDCYNKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methoxy-5-methylphenyl)-3-phenylpropyl]bis[(^2H₇)propan-2-yl]amine
• IUPAC传统名: [3-(2-methoxy-5-methylphenyl)-3-phenylpropyl]bis(^2H₇)propan-2-ylamine
• 别名: rac-O-Methyltolterodine-d14; N,N-Diisopropyl-3-(2-methoxy-5-methyl-phenyl)-3-phenylpropylamine-d14

登记号

• PubChem SID: 162262052
• PubChem CID: 71316290

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.47886
• LogD (pH = 7.4): 2.896364
• Log P: 5.9712114
• 摩尔折射率: 108.4395 cm^3
• 极化性: 42.31707 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Light Brown Oil