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

• ChemBase编号: 516910
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(C(=O)N(Cc2cc3c(nsn3)cc2)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C18H18N4O2S/c1-22(10-11-6-7-15-16(8-11)21-25-20-15)18(23)13-9-12-4-3-5-14(12)19-17(13)24-2/h6-9H,3-5,10H2,1-2H3
• InChIKey: KGMPLHXTYJCKSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.239524
• LogD (pH = 7.4): 3.2400491
• Log P: 3.2400558
• 摩尔折射率: 97.102 cm^3
• 极化性: 37.173676 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.24
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4