9-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 460946
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)N1CCC3(CC1)OCCCC3O)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C19H25N3O4/c23-10-9-22-13-20-15-12-14(3-4-16(15)22)18(25)21-7-5-19(6-8-21)17(24)2-1-11-26-19/h3-4,12-13,17,23-24H,1-2,5-11H2
• InChIKey: WYZGRXWZVOGIRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[1-(2-hydroxyethyl)-1,3-benzodiazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-{[1-(2-hydroxyethyl)-1H-benzimidazol-5-yl]carbonyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.971769
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.31316644
• LogD (pH = 7.4): -0.24940714
• Log P: -0.2485122
• 摩尔折射率: 96.8979 cm^3
• 极化性: 38.141796 Å^3
• 极化表面积: 87.82 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: 5
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.63
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3