1-[2-(cyclohexylmethyl)morpholin-4-yl]-2-(2-hydroxyphenoxy)ethan-1-one

• ChemBase编号: 396434
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: N1(C(=O)COc2c(O)cccc2)CC(OCC1)CC1CCCCC1
• Canonical SMILES: O=C(N1CCOC(C1)CC1CCCCC1)COc1ccccc1O
• InChI: InChI=1S/C19H27NO4/c21-17-8-4-5-9-18(17)24-14-19(22)20-10-11-23-16(13-20)12-15-6-2-1-3-7-15/h4-5,8-9,15-16,21H,1-3,6-7,10-14H2
• InChIKey: YMTDAADFDUGWDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohexylmethyl)morpholin-4-yl]-2-(2-hydroxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[2-(cyclohexylmethyl)morpholin-4-yl]-2-(2-hydroxyphenoxy)ethanone
• 别名: 2-{2-[2-(cyclohexylmethyl)-4-morpholinyl]-2-oxoethoxy}phenol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.16
• LOG S: -4.33
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.9525506
• LogD (pH = 7.4): 2.951283
• Log P: 2.9525669
• 摩尔折射率: 91.37 cm^3
• 极化性: 36.002193 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.925739
• 质子受体: 4
• 质子供体: 1