1-(cyclopropylmethyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 777922
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1c(noc1C)CN1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1noc(n1)C)C
• InChI: InChI=1S/C16H28N4O/c1-12(2)15-10-19(11-16-17-13(3)21-18-16)7-4-8-20(15)9-14-5-6-14/h12,14-15H,4-11H2,1-3H3
• InChIKey: FOEFIGJAVCDYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2710005
• LogD (pH = 7.4): -0.44786122
• Log P: 2.342464
• 摩尔折射率: 85.4401 cm^3
• 极化性: 32.732338 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.31
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5