1-[2-(2-methoxyethyl)morpholin-4-yl]-2-(2,3,6-trimethylphenoxy)ethan-1-one

• ChemBase编号: 462363
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: N1(C(=O)COc2c(c(ccc2C)C)C)CC(OCC1)CCOC
• Canonical SMILES: COCCC1OCCN(C1)C(=O)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C18H27NO4/c1-13-5-6-14(2)18(15(13)3)23-12-17(20)19-8-10-22-16(11-19)7-9-21-4/h5-6,16H,7-12H2,1-4H3
• InChIKey: OCKHRSZGMQWXCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxyethyl)morpholin-4-yl]-2-(2,3,6-trimethylphenoxy)ethan-1-one
• IUPAC传统名: 1-[2-(2-methoxyethyl)morpholin-4-yl]-2-(2,3,6-trimethylphenoxy)ethanone
• 别名: 2-(2-methoxyethyl)-4-[(2,3,6-trimethylphenoxy)acetyl]morpholine

理论计算性质

JChem

• Acid pKa: 16.540579
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3284824
• LogD (pH = 7.4): 2.3284824
• Log P: 2.3284824
• 摩尔折射率: 89.9986 cm^3
• 极化性: 34.74637 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.1
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6