N-[2-(4-chlorophenoxy)ethyl]-N-(furan-2-ylmethyl)oxane-4-carboxamide

• ChemBase编号: 565340
• 分子式: C19H22ClNO4
• 平均质量: 363.83528
• 单一同位素质量: 363.12373587
• SMILES: C(=O)(N(Cc1occc1)CCOc1ccc(Cl)cc1)C1CCOCC1
• Canonical SMILES: Clc1ccc(cc1)OCCN(C(=O)C1CCOCC1)Cc1ccco1
• InChI: InChI=1S/C19H22ClNO4/c20-16-3-5-17(6-4-16)25-13-9-21(14-18-2-1-10-24-18)19(22)15-7-11-23-12-8-15/h1-6,10,15H,7-9,11-14H2
• InChIKey: JDYSARYDYZVYEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8708835
• LogD (pH = 7.4): 2.8708837
• Log P: 2.8708837
• 摩尔折射率: 95.3705 cm^3
• 极化性: 37.104107 Å^3
• 极化表面积: 51.91 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: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.43
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 7