2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide

• ChemBase编号: 834259
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: n12c(nnc1CCCCC2)CNC(=O)CC1N(Cc2cocc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccoc1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H26N6O3/c26-18(21-11-17-23-22-16-4-2-1-3-7-25(16)17)10-15-19(27)20-6-8-24(15)12-14-5-9-28-13-14/h5,9,13,15H,1-4,6-8,10-12H2,(H,20,27)(H,21,26)
• InChIKey: IZHVTCRMOZUIDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.854253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.248555
• LogD (pH = 7.4): -0.7104488
• Log P: -0.6966353
• 摩尔折射率: 103.7421 cm^3
• 极化性: 39.058956 Å^3
• 极化表面积: 105.29 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: 6
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.52
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 6