2-methyl-6-[3-(2-methylphenoxy)azetidine-1-carbonyl]phenol

• ChemBase编号: 597747
• 分子式: C18H19NO3
• 平均质量: 297.34836
• 单一同位素质量: 297.13649347
• SMILES: N1(C(=O)c2c(c(ccc2)C)O)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1OC1CN(C1)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C18H19NO3/c1-12-6-3-4-9-16(12)22-14-10-19(11-14)18(21)15-8-5-7-13(2)17(15)20/h3-9,14,20H,10-11H2,1-2H3
• InChIKey: NCFKXHZCOAZHBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(2-methylphenoxy)azetidine-1-carbonyl]phenol
• IUPAC传统名: 2-methyl-6-[3-(2-methylphenoxy)azetidine-1-carbonyl]phenol
• 别名: 2-methyl-6-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.547919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.176421
• LogD (pH = 7.4): 4.1471725
• Log P: 4.1768074
• 摩尔折射率: 85.2465 cm^3
• 极化性: 32.362396 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.04
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3