N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 606432
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H22N2O3/c1-24-20-16(10-14-6-4-7-17(14)22-20)19(23)21-11-13-9-15-5-2-3-8-18(15)25-12-13/h2-3,5,8,10,13H,4,6-7,9,11-12H2,1H3,(H,21,23)
• InChIKey: NRLWSJWHWINAPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.431243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.936191
• LogD (pH = 7.4): 2.93673
• Log P: 2.9367373
• 摩尔折射率: 95.5823 cm^3
• 极化性: 36.338154 Å^3
• 极化表面积: 60.45 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: 3.96
• LOG S: -5.05
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4