4-({[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]amino}methyl)-N,N-dimethylaniline

• ChemBase编号: 185810
• 分子式: C26H38N2O
• 平均质量: 394.59272
• 单一同位素质量: 394.29841385
• SMILES: C1(OCCC(C1)C(Cc1ccccc1)CCNCc1ccc(N(C)C)cc1)(C)C
• Canonical SMILES: CN(c1ccc(cc1)CNCCC(C1CCOC(C1)(C)C)Cc1ccccc1)C
• InChI: InChI=1S/C26H38N2O/c1-26(2)19-24(15-17-29-26)23(18-21-8-6-5-7-9-21)14-16-27-20-22-10-12-25(13-11-22)28(3)4/h5-13,23-24,27H,14-20H2,1-4H3
• InChIKey: BHBPSUYHNUDVJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]amino}methyl)-N,N-dimethylaniline
• IUPAC传统名: 4-({[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]amino}methyl)-N,N-dimethylaniline

登记号

• PubChem SID: 164241720
• PubChem CID: 3403657

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1733675
• LogD (pH = 7.4): 2.8789644
• Log P: 5.4351525
• 摩尔折射率: 124.6087 cm^3
• 极化性: 48.326714 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds