N-(2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-yl)azetidine-1-carboxamide

• ChemBase编号: 709222
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: N1(C(=O)Nc2c3c(CCC3)ccc2)CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)Nc1cccc2c1CCC2
• InChI: InChI=1S/C18H19N3O/c22-18(20-17-8-2-5-13-4-1-7-16(13)17)21-11-15(12-21)14-6-3-9-19-10-14/h2-3,5-6,8-10,15H,1,4,7,11-12H2,(H,20,22)
• InChIKey: YPMRSEXTQDQBKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-yl)azetidine-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-yl)azetidine-1-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-3-pyridin-3-ylazetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.508474
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5317173
• LogD (pH = 7.4): 2.6151338
• Log P: 2.6163383
• 摩尔折射率: 87.5232 cm^3
• 极化性: 32.63063 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.06
• LOG S: -1.8
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2