[4-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)morpholin-3-yl]methanol

• ChemBase编号: 605769
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: N1(C(COCC1)CO)Cc1cc(c(cc1)OCC=C(C)C)OC
• Canonical SMILES: OCC1COCCN1Cc1ccc(c(c1)OC)OCC=C(C)C
• InChI: InChI=1S/C18H27NO4/c1-14(2)6-8-23-17-5-4-15(10-18(17)21-3)11-19-7-9-22-13-16(19)12-20/h4-6,10,16,20H,7-9,11-13H2,1-3H3
• InChIKey: OUCKNRQGYULHCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)morpholin-3-yl]methanol
• IUPAC传统名: [4-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)morpholin-3-yl]methanol
• 别名: (4-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}morpholin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.038294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4279349
• LogD (pH = 7.4): 2.0912457
• Log P: 2.1117108
• 摩尔折射率: 91.6823 cm^3
• 极化性: 35.64375 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.01
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7