3-(1H-1,3-benzodiazol-2-yl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}propanamide

• ChemBase编号: 848916
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(NC1CCOC2(C1)CCOCC2)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H25N3O3/c23-18(6-5-17-21-15-3-1-2-4-16(15)22-17)20-14-7-10-25-19(13-14)8-11-24-12-9-19/h1-4,14H,5-13H2,(H,20,23)(H,21,22)
• InChIKey: CLYRAVUPIRIREC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}propanamide
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}propanamide
• 别名: 3-(1H-benzimidazol-2-yl)-N-1,9-dioxaspiro[5.5]undec-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 11.824192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23660995
• LogD (pH = 7.4): 0.46630427
• Log P: 0.47030583
• 摩尔折射率: 93.862 cm^3
• 极化性: 37.87496 Å^3
• 极化表面积: 76.24 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: 2
• Log P: 1.05
• LOG S: -3.2
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4