2-methoxy-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 627512
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c12nc(sc1CCCC2NC(=O)c1c(nc2c(c1)CCC2)OC)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC1CCCc2c1nc(s2)C
• InChI: InChI=1S/C18H21N3O2S/c1-10-19-16-14(7-4-8-15(16)24-10)20-17(22)12-9-11-5-3-6-13(11)21-18(12)23-2/h9,14H,3-8H2,1-2H3,(H,20,22)
• InChIKey: PQDFXACCZZYLLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3519535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0062711
• LogD (pH = 7.4): 3.0094604
• Log P: 3.0095017
• 摩尔折射率: 93.0448 cm^3
• 极化性: 35.149696 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.52
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3