N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 371874
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCCCOc1cc(CN(C2CCCCC2)C)ccc1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCCCOc1cccc(c1)CN(C1CCCCC1)C
• InChI: InChI=1S/C26H34N2O4/c1-28(21-10-3-2-4-11-21)18-20-9-7-12-22(17-20)30-16-8-15-27-26(29)25-19-31-23-13-5-6-14-24(23)32-25/h5-7,9,12-14,17,21,25H,2-4,8,10-11,15-16,18-19H2,1H3,(H,27,29)
• InChIKey: JUKRNRQOSMBDOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.822519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60728544
• LogD (pH = 7.4): 1.7134521
• Log P: 4.037728
• 摩尔折射率: 124.5387 cm^3
• 极化性: 49.008167 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.22
• LOG S: -4.32
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9