N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-1-methylazepane-2-carboxamide

• ChemBase编号: 776984
• 分子式: C18H31N3O2S
• 平均质量: 353.52264
• 单一同位素质量: 353.21369825
• SMILES: N1(C(C(=O)NCCSCc2oc(cc2)CN(C)C)CCCCC1)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)C1CCCCCN1C)C
• InChI: InChI=1S/C18H31N3O2S/c1-20(2)13-15-8-9-16(23-15)14-24-12-10-19-18(22)17-7-5-4-6-11-21(17)3/h8-9,17H,4-7,10-14H2,1-3H3,(H,19,22)
• InChIKey: BDSYLQFQRGUQFZ-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}-1-methylazepane-2-carboxamide
• IUPAC传统名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-1-methylazepane-2-carboxamide
• 别名: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.079868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.095058
• LogD (pH = 7.4): 0.41821945
• Log P: 1.7705786
• 摩尔折射率: 102.0327 cm^3
• 极化性: 39.564075 Å^3
• 极化表面积: 48.72 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: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.86
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 8