N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 508473
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCCc1nc2c(s1)CCC2
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C18H21N3O2S/c1-23-18-12(10-11-4-2-5-13(11)21-18)17(22)19-9-8-16-20-14-6-3-7-15(14)24-16/h10H,2-9H2,1H3,(H,19,22)
• InChIKey: AJTXWOQXXXMPBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.430645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8544214
• LogD (pH = 7.4): 2.8557463
• Log P: 2.8557634
• 摩尔折射率: 93.3532 cm^3
• 极化性: 35.15004 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.53
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5