2-methoxy-N-{2-[3-(morpholin-4-ylmethyl)phenoxy]propyl}acetamide

• ChemBase编号: 346715
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: N1(Cc2cc(OC(CNC(=O)COC)C)ccc2)CCOCC1
• Canonical SMILES: COCC(=O)NCC(Oc1cccc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C17H26N2O4/c1-14(11-18-17(20)13-21-2)23-16-5-3-4-15(10-16)12-19-6-8-22-9-7-19/h3-5,10,14H,6-9,11-13H2,1-2H3,(H,18,20)
• InChIKey: BGXLPRMYBBBRFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{2-[3-(morpholin-4-ylmethyl)phenoxy]propyl}acetamide
• IUPAC传统名: 2-methoxy-N-{2-[3-(morpholin-4-ylmethyl)phenoxy]propyl}acetamide
• 别名: 2-methoxy-N-{2-[3-(4-morpholinylmethyl)phenoxy]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.0412245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35483748
• LogD (pH = 7.4): 0.73493826
• Log P: 0.8027871
• 摩尔折射率: 88.4042 cm^3
• 极化性: 34.659065 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -0.57
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7