1-(2-ethoxyethyl)-5-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 326661
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CCC(C(O)(C)C)CC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCC(CC1)C(O)(C)C
• InChI: InChI=1S/C20H29N3O4/c1-4-27-12-11-23-17-6-5-14(13-16(17)21-19(23)25)18(24)22-9-7-15(8-10-22)20(2,3)26/h5-6,13,15,26H,4,7-12H2,1-3H3,(H,21,25)
• InChIKey: AKUSQWKJRCBLSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-5-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-(2-ethoxyethyl)-5-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-3H-1,3-benzodiazol-2-one
• 别名: 1-(2-ethoxyethyl)-5-{[4-(1-hydroxy-1-methylethyl)piperidin-1-yl]carbonyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.742489
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2740455
• LogD (pH = 7.4): 1.2740438
• Log P: 1.2740457
• 摩尔折射率: 105.3739 cm^3
• 极化性: 39.306473 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.94
• 极化表面积: 87.56 Å^2
• 可自由旋转的化学键: 6