N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-2-(morpholin-4-yl)acetamide

• ChemBase编号: 414574
• 分子式: C16H23ClN2O3
• 平均质量: 326.81842
• 单一同位素质量: 326.13972029
• SMILES: C(=O)(N(Cc1c(ccc(c1)Cl)OC)CC)CN1CCOCC1
• Canonical SMILES: CCN(C(=O)CN1CCOCC1)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C16H23ClN2O3/c1-3-19(16(20)12-18-6-8-22-9-7-18)11-13-10-14(17)4-5-15(13)21-2/h4-5,10H,3,6-9,11-12H2,1-2H3
• InChIKey: DLWNXABMGPAOQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-2-(morpholin-4-yl)acetamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-2-(morpholin-4-yl)acetamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N-ethyl-2-morpholin-4-ylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2849317
• LogD (pH = 7.4): 1.6114624
• Log P: 1.6177163
• 摩尔折射率: 87.392 cm^3
• 极化性: 33.99712 Å^3
• 极化表面积: 42.01 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: 2.87
• LOG S: -4.04
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6