N-[(4-chlorophenyl)methyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(morpholin-2-yl)acetamide

• ChemBase编号: 738679
• 分子式: C21H29ClN2O2
• 平均质量: 376.92016
• 单一同位素质量: 376.19175586
• SMILES: C(=O)(CC1OCCNC1)N(Cc1ccc(Cl)cc1)CCC1=CCCCC1
• Canonical SMILES: Clc1ccc(cc1)CN(C(=O)CC1CNCCO1)CCC1=CCCCC1
• InChI: InChI=1S/C21H29ClN2O2/c22-19-8-6-18(7-9-19)16-24(12-10-17-4-2-1-3-5-17)21(25)14-20-15-23-11-13-26-20/h4,6-9,20,23H,1-3,5,10-16H2
• InChIKey: AIASDXYCJNLUOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(morpholin-2-yl)acetamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(morpholin-2-yl)acetamide
• 别名: N-(4-chlorobenzyl)-N-(2-cyclohex-1-en-1-ylethyl)-2-morpholin-2-ylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6409336
• LogD (pH = 7.4): 2.3297632
• Log P: 3.4076302
• 摩尔折射率: 106.5281 cm^3
• 极化性: 41.53706 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.91
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7