2-methoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 409691
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: c1(C(=O)N(Cc2cscc2)CC2OCCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N(Cc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C20H24N2O3S/c1-24-19-17(10-15-4-2-6-18(15)21-19)20(23)22(11-14-7-9-26-13-14)12-16-5-3-8-25-16/h7,9-10,13,16H,2-6,8,11-12H2,1H3
• InChIKey: PZXVLNZFBBZGFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2949286
• LogD (pH = 7.4): 3.295451
• Log P: 3.2954576
• 摩尔折射率: 101.9801 cm^3
• 极化性: 38.710217 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.36
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6