1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-2-(methylamino)ethan-1-one

• ChemBase编号: 734993
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: N1(C(=O)CNC)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: CNCC(=O)N1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C18H22N2O3/c1-19-11-18(21)20-7-8-23-17(12-20)15-4-3-14-10-16(22-2)6-5-13(14)9-15/h3-6,9-10,17,19H,7-8,11-12H2,1-2H3
• InChIKey: VFRFDGATZGKNJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-2-(methylamino)ethan-1-one
• IUPAC传统名: 1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-2-(methylamino)ethanone
• 别名: 2-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6527851
• LogD (pH = 7.4): -0.1012567
• Log P: 1.3230596
• 摩尔折射率: 88.6643 cm^3
• 极化性: 35.93659 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.52
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4