3-[1-({5-ethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperidin-4-yl]-1,3-oxazolidin-2-one

• ChemBase编号: 636075
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c12n(nc(c1)CN1CCC(N3C(=O)OCC3)CC1)CCCN(C2)CC
• Canonical SMILES: CCN1CCCn2c(C1)cc(n2)CN1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C18H29N5O2/c1-2-20-6-3-7-23-17(14-20)12-15(19-23)13-21-8-4-16(5-9-21)22-10-11-25-18(22)24/h12,16H,2-11,13-14H2,1H3
• InChIKey: KPBMMZQGGGIHRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({5-ethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[1-({5-ethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• 别名: 3-{1-[(5-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-piperidinyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.0401373
• LogD (pH = 7.4): -1.1391071
• Log P: 0.23208183
• 摩尔折射率: 108.424 cm^3
• 极化性: 37.452866 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.08
• LOG S: -2.1
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4