N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 508751
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCCSCc1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C19H24N2O4S/c1-21(2)11-14-7-8-15(24-14)13-26-10-9-20-19(22)18-12-23-16-5-3-4-6-17(16)25-18/h3-8,18H,9-13H2,1-2H3,(H,20,22)
• InChIKey: XHPNBRDPEAINCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.809015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7608549
• LogD (pH = 7.4): 1.0094339
• Log P: 1.7718527
• 摩尔折射率: 102.317 cm^3
• 极化性: 39.792202 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.07
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 8