4-[(dimethylamino)methyl]-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]azepan-4-ol

• ChemBase编号: 474729
• 分子式: C19H31N3O4
• 平均质量: 365.46714
• 单一同位素质量: 365.23145649
• SMILES: c1(C(=O)N2CCC(CN(C)C)(O)CCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1coc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C19H31N3O4/c1-20(2)15-19(24)4-3-6-22(7-5-19)18(23)16-12-17(26-14-16)13-21-8-10-25-11-9-21/h12,14,24H,3-11,13,15H2,1-2H3
• InChIKey: WHFGVCOZLHHCDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[5-(4-morpholinylmethyl)-3-furoyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.773377
• LogD (pH = 7.4): -1.940786
• Log P: -0.1677833
• 摩尔折射率: 101.2155 cm^3
• 极化性: 38.74293 Å^3
• 极化表面积: 69.39 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: 6
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.3
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 5