N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 721496
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)CC1N(C(C)C)CCNC1=O
• Canonical SMILES: CCn1c(CCNC(=O)CC2C(=O)NCCN2C(C)C)nc2c1cccc2
• InChI: InChI=1S/C20H29N5O2/c1-4-24-16-8-6-5-7-15(16)23-18(24)9-10-21-19(26)13-17-20(27)22-11-12-25(17)14(2)3/h5-8,14,17H,4,9-13H2,1-3H3,(H,21,26)(H,22,27)
• InChIKey: QGROLKDRENFDOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(1-ethyl-1,3-benzodiazol-2-yl)ethyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-[2-(1-ethyl-1H-benzimidazol-2-yl)ethyl]-2-(1-isopropyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.168166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8395684
• LogD (pH = 7.4): 0.75319535
• Log P: 0.93182456
• 摩尔折射率: 104.433 cm^3
• 极化性: 41.71641 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.91
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7