N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 725626
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1c2c([nH]c1CCNC(=O)CC1N(C(C)C)CCNC1=O)ccc(c2C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C20H29N5O2/c1-12(2)25-10-9-22-20(27)16(25)11-18(26)21-8-7-17-23-15-6-5-13(3)14(4)19(15)24-17/h5-6,12,16H,7-11H2,1-4H3,(H,21,26)(H,22,27)(H,23,24)
• InChIKey: LQOFJFOWOJFGDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-(1-isopropyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.573523
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.87207705
• LogD (pH = 7.4): 1.1811432
• Log P: 1.3781834
• 摩尔折射率: 104.8701 cm^3
• 极化性: 41.639874 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: 1.07
• LOG S: -2.82
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6