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

• ChemBase编号: 602775
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(CC(c2cc3c(cc(cc3)OC)cc2)OCC1)CCC(=O)NC(C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)CCC(=O)NC(C)C
• InChI: InChI=1S/C21H28N2O3/c1-15(2)22-21(24)8-9-23-10-11-26-20(14-23)18-5-4-17-13-19(25-3)7-6-16(17)12-18/h4-7,12-13,15,20H,8-11,14H2,1-3H3,(H,22,24)
• InChIKey: KMSPMQCKNCTDPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.910017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.787043
• LogD (pH = 7.4): 2.2788587
• Log P: 2.4928272
• 摩尔折射率: 102.9291 cm^3
• 极化性: 41.470913 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: 2.72
• LOG S: -4.12
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6