({5-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]furan-2-yl}methyl)dimethylamine

• ChemBase编号: 436947
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: c1(C(=O)N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)oc(cc1)CN(C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)c1ccc(o1)CN(C)C
• InChI: InChI=1S/C23H26N2O4/c1-24(2)14-20-8-9-21(29-20)23(26)25-10-11-28-22(15-25)18-5-4-17-13-19(27-3)7-6-16(17)12-18/h4-9,12-13,22H,10-11,14-15H2,1-3H3
• InChIKey: UMUIGVVYGANLMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]furan-2-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]furan-2-yl}methyl)dimethylamine
• 别名: 1-(5-{[2-(6-methoxy-2-naphthyl)morpholin-4-yl]carbonyl}-2-furyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5385597
• LogD (pH = 7.4): 2.2000775
• Log P: 2.590428
• 摩尔折射率: 112.0116 cm^3
• 极化性: 44.014732 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.49
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5