1-(furan-3-carbonyl)-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,4-diazepane

• ChemBase编号: 715811
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N2CCN(C(=O)c3cocc3)CCC2)oc(cc1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)N1CCCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C20H25N3O4/c24-19(16-6-13-26-15-16)22-9-3-10-23(12-11-22)20(25)18-5-4-17(27-18)14-21-7-1-2-8-21/h4-6,13,15H,1-3,7-12,14H2
• InChIKey: CPKGHAFZMLBMBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-carbonyl)-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(furan-3-carbonyl)-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,4-diazepane
• 别名: 1-(3-furoyl)-4-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6424166
• LogD (pH = 7.4): 0.10746958
• Log P: 0.72707385
• 摩尔折射率: 101.6525 cm^3
• 极化性: 37.865673 Å^3
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.4
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 4