1-{5-[(diethylamino)methyl]-2-phenylfuran-3-carbonyl}azepan-4-amine

• ChemBase编号: 349262
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c(oc(c1)CN(CC)CC)c1ccccc1)C(=O)N1CCC(N)CCC1
• Canonical SMILES: CCN(Cc1oc(c(c1)C(=O)N1CCCC(CC1)N)c1ccccc1)CC
• InChI: InChI=1S/C22H31N3O2/c1-3-24(4-2)16-19-15-20(21(27-19)17-9-6-5-7-10-17)22(26)25-13-8-11-18(23)12-14-25/h5-7,9-10,15,18H,3-4,8,11-14,16,23H2,1-2H3
• InChIKey: UKWDYUFDHQGGMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(diethylamino)methyl]-2-phenylfuran-3-carbonyl}azepan-4-amine
• IUPAC传统名: 1-{5-[(diethylamino)methyl]-2-phenylfuran-3-carbonyl}azepan-4-amine
• 别名: 1-{5-[(diethylamino)methyl]-2-phenyl-3-furoyl}-4-azepanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6812875
• LogD (pH = 7.4): -1.4039556
• Log P: 2.2822645
• 摩尔折射率: 110.4007 cm^3
• 极化性: 43.591152 Å^3
• 极化表面积: 62.71 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: 2.71
• LOG S: -4.21
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6