4-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 519681
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H26N4O4/c24-18(17-4-3-16(27-17)11-22-8-5-20-15-22)23-9-10-26-14-19(25,13-23)12-21-6-1-2-7-21/h3-5,8,15,25H,1-2,6-7,9-14H2
• InChIKey: CLOSOAYOJDVQOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.26376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1424904
• LogD (pH = 7.4): -2.0815454
• Log P: -0.41945952
• 摩尔折射率: 100.149 cm^3
• 极化性: 38.06468 Å^3
• 极化表面积: 83.97 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: -0.17
• LOG S: -2.61
• 极化表面积: 83.97 Å^2
• 可自由旋转的化学键: 5