N-{2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl}acetamide

• ChemBase编号: 719267
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)CNC(=O)C)CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H22N2O3/c1-14(22)20-12-19(23)21-9-10-24-17(13-21)11-16-7-4-6-15-5-2-3-8-18(15)16/h2-8,17H,9-13H2,1H3,(H,20,22)
• InChIKey: XBQXYZRLHWOTPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl}acetamide
• IUPAC传统名: N-{2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl}acetamide
• 别名: N-{2-[2-(1-naphthylmethyl)-4-morpholinyl]-2-oxoethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.176231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1556582
• LogD (pH = 7.4): 1.1556576
• Log P: 1.1556582
• 摩尔折射率: 91.6253 cm^3
• 极化性: 36.78351 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.49
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4