1-{1-[1-(methoxymethyl)cyclobutanecarbonyl]-1,2,3,6-tetrahydropyridin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 784059
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(=O)n(C2=CCN(C(=O)C3(COC)CCC3)CC2)c2c([nH]1)cccc2
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC(=CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N3O3/c1-25-13-19(9-4-10-19)17(23)21-11-7-14(8-12-21)22-16-6-3-2-5-15(16)20-18(22)24/h2-3,5-7H,4,8-13H2,1H3,(H,20,24)
• InChIKey: HMWALHRWGBMBJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(methoxymethyl)cyclobutanecarbonyl]-1,2,3,6-tetrahydropyridin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{1-[1-(methoxymethyl)cyclobutanecarbonyl]-3,6-dihydro-2H-pyridin-4-yl}-3H-1,3-benzodiazol-2-one
• 别名: 1-(1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-1,2,3,6-tetrahydropyridin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.716315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4832883
• LogD (pH = 7.4): 1.4832866
• Log P: 1.4832886
• 摩尔折射率: 97.2431 cm^3
• 极化性: 36.072823 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.68
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 4