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

• ChemBase编号: 485729
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1c(onc1CC)CN1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CCc1noc(n1)CN1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C17H30N4O/c1-4-16-18-17(22-19-16)12-20-8-5-9-21(10-14-6-7-14)15(11-20)13(2)3/h13-15H,4-12H2,1-3H3
• InChIKey: IRGKOIPCMWDBFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.62542444
• LogD (pH = 7.4): 0.32821396
• Log P: 2.9914339
• 摩尔折射率: 90.067 cm^3
• 极化性: 34.572678 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.86
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6