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

• ChemBase编号: 363874
• 分子式: C21H30FN7O2
• 平均质量: 431.5070032
• 单一同位素质量: 431.24450146
• SMILES: c1(n(nnn1)CCC(=O)N1CCN(Cc2c(F)cccc2)CCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccc1F)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H30FN7O2/c22-19-5-2-1-4-18(19)16-26-7-3-8-28(11-10-26)21(30)6-9-29-20(23-24-25-29)17-27-12-14-31-15-13-27/h1-2,4-5H,3,6-17H2
• InChIKey: PAQAXLOPOOMWSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.4591613
• LogD (pH = 7.4): 0.07165522
• Log P: 0.2784344
• 摩尔折射率: 128.6229 cm^3
• 极化性: 43.978497 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.04
• LOG S: 0.5
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7