N-{3-[4-(morpholin-4-ylmethyl)phenoxy]propyl}propanamide

• ChemBase编号: 576669
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(Cc2ccc(cc2)OCCCNC(=O)CC)CCOCC1
• Canonical SMILES: CCC(=O)NCCCOc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C17H26N2O3/c1-2-17(20)18-8-3-11-22-16-6-4-15(5-7-16)14-19-9-12-21-13-10-19/h4-7H,2-3,8-14H2,1H3,(H,18,20)
• InChIKey: LVYWQCVWSBRHAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(morpholin-4-ylmethyl)phenoxy]propyl}propanamide
• IUPAC传统名: N-{3-[4-(morpholin-4-ylmethyl)phenoxy]propyl}propanamide
• 别名: N-{3-[4-(4-morpholinylmethyl)phenoxy]propyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.727244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08530798
• LogD (pH = 7.4): 1.2398508
• Log P: 1.3208293
• 摩尔折射率: 87.0243 cm^3
• 极化性: 33.955738 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -1.59
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7