2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 518210
• 分子式: C22H33N7O2
• 平均质量: 427.54312
• 单一同位素质量: 427.26957333
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCCN(CC1)CCCc1ccccc1)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C22H33N7O2/c30-22(19-29-21(23-24-25-29)18-27-14-16-31-17-15-27)28-11-5-10-26(12-13-28)9-4-8-20-6-2-1-3-7-20/h1-3,6-7H,4-5,8-19H2
• InChIKey: RJTUQKFEQBEYRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.2652075
• LogD (pH = 7.4): -0.50065464
• Log P: 0.6319496
• 摩尔折射率: 133.0631 cm^3
• 极化性: 46.040283 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.4
• LOG S: 0.13
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8