1-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepane

• ChemBase编号: 641157
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: c1(oc(nn1)CC)N1CCN(CCCN2CCCC2)CCC1
• Canonical SMILES: CCc1nnc(o1)N1CCCN(CC1)CCCN1CCCC1
• InChI: InChI=1S/C16H29N5O/c1-2-15-17-18-16(22-15)21-12-6-11-20(13-14-21)10-5-9-19-7-3-4-8-19/h2-14H2,1H3
• InChIKey: IACBPIGULBOPIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepane
• IUPAC传统名: 1-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepane
• 别名: 1-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8362422
• LogD (pH = 7.4): -1.5687433
• Log P: 0.96206105
• 摩尔折射率: 91.2941 cm^3
• 极化性: 33.876614 Å^3
• 极化表面积: 48.64 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: 1.2
• LOG S: -2.06
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 6