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

• ChemBase编号: 698816
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: c1(c(nc2c(c1)CCC2)CC1Cc2c(OC1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1CC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H20N2O2/c20-19(22)15-10-13-5-3-6-16(13)21-17(15)9-12-8-14-4-1-2-7-18(14)23-11-12/h1-2,4,7,10,12H,3,5-6,8-9,11H2,(H2,20,22)
• InChIKey: NPOSNSVZEQSGGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.046864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4707794
• LogD (pH = 7.4): 2.629401
• Log P: 2.6318624
• 摩尔折射率: 88.5545 cm^3
• 极化性: 33.657597 Å^3
• 极化表面积: 65.21 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: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.5
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 3