4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(4-phenylazepan-1-yl)butan-1-one

• ChemBase编号: 314004
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: c1(n(nnn1)CCCC(=O)N1CCC(c2ccccc2)CCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCC(CC1)c1ccccc1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C22H32N6O2/c29-22(27-11-4-8-20(10-13-27)19-6-2-1-3-7-19)9-5-12-28-21(23-24-25-28)18-26-14-16-30-17-15-26/h1-3,6-7,20H,4-5,8-18H2
• InChIKey: ABYQEHJGEJKMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(4-phenylazepan-1-yl)butan-1-one
• IUPAC传统名: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-(4-phenylazepan-1-yl)butan-1-one
• 别名: 1-{4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanoyl}-4-phenylazepane

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4603404
• LogD (pH = 7.4): 1.507957
• Log P: 1.5085992
• 摩尔折射率: 129.02 cm^3
• 极化性: 44.58613 Å^3
• 极化表面积: 76.38 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0
• Log P: 1.78
• LOG S: -1.95
• 极化表面积: 76.38 Å^2