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

• ChemBase编号: 521594
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(CC(c2cc3c(cc(cc3)OC)cc2)OCC1)CCC(=O)NC1CC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)CCC(=O)NC1CC1
• InChI: InChI=1S/C21H26N2O3/c1-25-19-7-4-15-12-17(3-2-16(15)13-19)20-14-23(10-11-26-20)9-8-21(24)22-18-5-6-18/h2-4,7,12-13,18,20H,5-6,8-11,14H2,1H3,(H,22,24)
• InChIKey: AVPLSRACPWUNFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.776248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47922465
• LogD (pH = 7.4): 1.9710402
• Log P: 2.1850088
• 摩尔折射率: 100.9729 cm^3
• 极化性: 40.736008 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: 2.2
• LOG S: -3.66
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6