methyl 2-{1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-oxopiperazin-2-yl}acetate

• ChemBase编号: 375664
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C17H22N4O3/c1-10-4-5-12-16(11(10)2)20-14(19-12)9-21-7-6-18-17(23)13(21)8-15(22)24-3/h4-5,13H,6-9H2,1-3H3,(H,18,23)(H,19,20)
• InChIKey: MWKNYUDFCHHDKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-oxopiperazin-2-yl}acetate
• IUPAC传统名: methyl 2-{1-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-3-oxopiperazin-2-yl}acetate
• 别名: methyl {1-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-3-oxopiperazin-2-yl}acetate

理论计算性质

JChem

• Acid pKa: 12.068605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6101477
• LogD (pH = 7.4): 1.0850041
• Log P: 1.0969481
• 摩尔折射率: 89.0535 cm^3
• 极化性: 35.67287 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.52
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5