4-(1-{[(2,5-dimethylphenyl)methyl]amino}ethyl)hepta-1,6-dien-4-ol

• ChemBase编号: 467285
• 分子式: C18H27NO
• 平均质量: 273.41308
• 单一同位素质量: 273.20926449
• SMILES: c1(CNC(C(O)(CC=C)CC=C)C)c(ccc(c1)C)C
• Canonical SMILES: C=CCC(C(NCc1cc(C)ccc1C)C)(CC=C)O
• InChI: InChI=1S/C18H27NO/c1-6-10-18(20,11-7-2)16(5)19-13-17-12-14(3)8-9-15(17)4/h6-9,12,16,19-20H,1-2,10-11,13H2,3-5H3
• InChIKey: SAZNNBVTPFIJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[(2,5-dimethylphenyl)methyl]amino}ethyl)hepta-1,6-dien-4-ol
• IUPAC传统名: 4-(1-{[(2,5-dimethylphenyl)methyl]amino}ethyl)hepta-1,6-dien-4-ol
• 别名: 4-{1-[(2,5-dimethylbenzyl)amino]ethyl}-1,6-heptadien-4-ol

理论计算性质

JChem

• Acid pKa: 14.080456
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1038636
• LogD (pH = 7.4): 1.977818
• Log P: 4.308268
• 摩尔折射率: 87.4947 cm^3
• 极化性: 33.99995 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.03
• LOG S: -3.63
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 8