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

• ChemBase编号: 549271
• 分子式: C21H37N7O2
• 平均质量: 419.56418
• 单一同位素质量: 419.30087346
• SMILES: c1(n(nnn1)CCCC(=O)N1CCN(C2CCCCC2)CCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1CCCCC1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H37N7O2/c29-21(27-10-5-9-26(12-13-27)19-6-2-1-3-7-19)8-4-11-28-20(22-23-24-28)18-25-14-16-30-17-15-25/h19H,1-18H2
• InChIKey: MBENYVBLJWSMBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.8603985
• LogD (pH = 7.4): -1.3591207
• Log P: 0.49919108
• 摩尔折射率: 129.5631 cm^3
• 极化性: 45.013508 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: 1.06
• LOG S: 0.12
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7