N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-methoxy-N-methyl-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 770311
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)ccc(c3)Cl)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C19H19ClN4O2/c1-24(10-17-21-15-7-6-12(20)9-16(15)22-17)19(25)13-8-11-4-3-5-14(11)23-18(13)26-2/h6-9H,3-5,10H2,1-2H3,(H,21,22)
• InChIKey: OAMZXDCLRUPYIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-methoxy-N-methyl-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-methoxy-N-methyl-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-2-methoxy-N-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.367871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9794302
• LogD (pH = 7.4): 3.0587363
• Log P: 3.059896
• 摩尔折射率: 99.6619 cm^3
• 极化性: 38.89282 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.66
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4