N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 723719
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12c(onc2C)nc(cc1C(=O)NCCCN1c2c(CC1)cccc2)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)NCCCN1CCc2c1cccc2)C
• InChI: InChI=1S/C20H22N4O2/c1-13-12-16(18-14(2)23-26-20(18)22-13)19(25)21-9-5-10-24-11-8-15-6-3-4-7-17(15)24/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,21,25)
• InChIKey: POBBVEWVUYEKJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-[3-(2,3-dihydroindol-1-yl)propyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3,6-dimethylisoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7954341
• LogD (pH = 7.4): 1.8523521
• Log P: 1.8531284
• 摩尔折射率: 101.4741 cm^3
• 极化性: 37.77599 Å^3
• 极化表面积: 71.26 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: 2.34
• LOG S: -3.75
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5