N-[2-(4-chlorophenyl)ethyl]-2-[(oxan-4-ylmethyl)amino]acetamide

• ChemBase编号: 630098
• 分子式: C16H23ClN2O2
• 平均质量: 310.81902
• 单一同位素质量: 310.14480567
• SMILES: C(=O)(NCCc1ccc(Cl)cc1)CNCC1CCOCC1
• Canonical SMILES: O=C(NCCc1ccc(cc1)Cl)CNCC1CCOCC1
• InChI: InChI=1S/C16H23ClN2O2/c17-15-3-1-13(2-4-15)5-8-19-16(20)12-18-11-14-6-9-21-10-7-14/h1-4,14,18H,5-12H2,(H,19,20)
• InChIKey: UZMAPOSIEBPWGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-2-[(oxan-4-ylmethyl)amino]acetamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-2-[(oxan-4-ylmethyl)amino]acetamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-2-[(tetrahydro-2H-pyran-4-ylmethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 14.930467
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3794909
• LogD (pH = 7.4): -0.080786295
• Log P: 1.7408041
• 摩尔折射率: 84.9628 cm^3
• 极化性: 33.30775 Å^3
• 极化表面积: 50.36 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: 2
• Log P: 1.8
• LOG S: -3.0
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7