N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 552063
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c([nH]c2c1cc(C(=O)NCCC1N(C(=O)CC1)CCN(C)C)cc2)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)c2ccc3c(c2)nc([nH]3)C)CCC1=O)C
• InChI: InChI=1S/C19H27N5O2/c1-13-21-16-6-4-14(12-17(16)22-13)19(26)20-9-8-15-5-7-18(25)24(15)11-10-23(2)3/h4,6,12,15H,5,7-11H2,1-3H3,(H,20,26)(H,21,22)
• InChIKey: QDDRTTAERCKPCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.21417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0765371
• LogD (pH = 7.4): -1.0364839
• Log P: 0.06779824
• 摩尔折射率: 101.1246 cm^3
• 极化性: 39.660904 Å^3
• 极化表面积: 81.33 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: 0.01
• LOG S: -3.12
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7