N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-4-ylmethyl)oxane-2-carboxamide

• ChemBase编号: 375121
• 分子式: C20H23ClN2O2
• 平均质量: 358.86182
• 单一同位素质量: 358.14480567
• SMILES: C(=O)(N(Cc1ccncc1)CCc1ccc(Cl)cc1)C1OCCCC1
• Canonical SMILES: Clc1ccc(cc1)CCN(C(=O)C1CCCCO1)Cc1ccncc1
• InChI: InChI=1S/C20H23ClN2O2/c21-18-6-4-16(5-7-18)10-13-23(15-17-8-11-22-12-9-17)20(24)19-3-1-2-14-25-19/h4-9,11-12,19H,1-3,10,13-15H2
• InChIKey: JZACWPXNXBNKQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-4-ylmethyl)oxane-2-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-4-ylmethyl)oxane-2-carboxamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-4-ylmethyl)tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.981625
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3196409
• LogD (pH = 7.4): 3.4276247
• Log P: 3.4292443
• 摩尔折射率: 99.2281 cm^3
• 极化性: 38.627033 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.78
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6