{2-[2-ethyl-2-methyl-4-(propan-2-yl)oxan-4-yl]ethyl}[(4-methoxyphenyl)methyl]amine

• ChemBase编号: 203180
• 分子式: C21H35NO2
• 平均质量: 333.5081
• 单一同位素质量: 333.26677937
• SMILES: C1(CC(OCC1)(CC)C)(C(C)C)CCNCc1ccc(cc1)OC
• Canonical SMILES: CCC1(C)OCCC(C1)(CCNCc1ccc(cc1)OC)C(C)C
• InChI: InChI=1S/C21H35NO2/c1-6-20(4)16-21(17(2)3,12-14-24-20)11-13-22-15-18-7-9-19(23-5)10-8-18/h7-10,17,22H,6,11-16H2,1-5H3
• InChIKey: IQRLISDRZDPFHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-ethyl-2-methyl-4-(propan-2-yl)oxan-4-yl]ethyl}[(4-methoxyphenyl)methyl]amine
• IUPAC传统名: [2-(2-ethyl-4-isopropyl-2-methyloxan-4-yl)ethyl][(4-methoxyphenyl)methyl]amine

登记号

• PubChem SID: 164259090
• PubChem CID: 3560430

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2015404
• LogD (pH = 7.4): 1.9943498
• Log P: 4.4136343
• 摩尔折射率: 100.9464 cm^3
• 极化性: 40.141335 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 8
• 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