1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase编号: 615919
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCN(C(=O)c2occc2)CCC1)C
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)C(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C19H26N4O3/c1-14(2)17-20-7-10-23(17)15(3)18(24)21-8-5-9-22(12-11-21)19(25)16-6-4-13-26-16/h4,6-7,10,13-15H,5,8-9,11-12H2,1-3H3
• InChIKey: XUYLVGIQWGQCFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC传统名: 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2-isopropylimidazol-1-yl)propan-1-one
• 别名: 1-(2-furoyl)-4-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22990415
• LogD (pH = 7.4): 1.0479802
• Log P: 1.1805905
• 摩尔折射率: 97.9938 cm^3
• 极化性: 37.138584 Å^3
• 极化表面积: 71.58 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.76
• 极化表面积: 71.58 Å^2