N-ethyl-3-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]propanamide

• ChemBase编号: 603853
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(CC(c2cc3c(cc(cc3)OC)cc2)OCC1)CCC(=O)NCC
• Canonical SMILES: CCNC(=O)CCN1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C20H26N2O3/c1-3-21-20(23)8-9-22-10-11-25-19(14-22)17-5-4-16-13-18(24-2)7-6-15(16)12-17/h4-7,12-13,19H,3,8-11,14H2,1-2H3,(H,21,23)
• InChIKey: IKAZVLCYFQDKBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]propanamide
• IUPAC传统名: N-ethyl-3-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]propanamide
• 别名: N-ethyl-3-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.979274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30903274
• LogD (pH = 7.4): 1.836405
• Log P: 2.0762522
• 摩尔折射率: 98.5103 cm^3
• 极化性: 39.625942 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 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: -3.72
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6