1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 706829
• 分子式: C18H25N7O3
• 平均质量: 387.4362
• 单一同位素质量: 387.2018877
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1ccco1)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C18H25N7O3/c26-17(14-25-16(19-20-21-25)13-22-6-1-2-7-22)23-8-4-9-24(11-10-23)18(27)15-5-3-12-28-15/h3,5,12H,1-2,4,6-11,13-14H2
• InChIKey: BTZMRXRKBZYKRK-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-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 1-(2-furoyl)-4-{[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9562149
• LogD (pH = 7.4): -1.0962483
• Log P: -1.06014
• 摩尔折射率: 114.8936 cm^3
• 极化性: 38.183388 Å^3
• 极化表面积: 100.6 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: 7
• 质子供体: 0
• Log P: 0.0
• LOG S: -3.33
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 5