1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 723567
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2CCN(c3c(cncc3)C)CCC2)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1ccnc1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H23N5O2/c1-16-13-21-6-5-18(16)24-8-2-9-25(12-11-24)20(26)19-4-3-17(27-19)14-23-10-7-22-15-23/h3-7,10,13,15H,2,8-9,11-12,14H2,1H3
• InChIKey: FJJQIJVGTACHJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33552793
• LogD (pH = 7.4): 0.18925554
• Log P: 1.1751137
• 摩尔折射率: 103.9606 cm^3
• 极化性: 38.2965 Å^3
• 极化表面积: 67.4 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: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.52
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4