1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 650430
• 分子式: C20H28FN7O2
• 平均质量: 417.4804232
• 单一同位素质量: 417.22885139
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccc1F)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H28FN7O2/c21-18-5-2-1-4-17(18)14-25-6-3-7-27(9-8-25)20(29)16-28-19(22-23-24-28)15-26-10-12-30-13-11-26/h1-2,4-5H,3,6-16H2
• InChIKey: UXDYCVHMILURSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 1-(2-fluorobenzyl)-4-{[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.5895523
• LogD (pH = 7.4): -0.13886297
• Log P: 0.04142167
• 摩尔折射率: 123.9235 cm^3
• 极化性: 42.146656 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.96
• LOG S: 1.01
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6