1-{3-[3-(3-ethylphenoxy)azetidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 729847
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c1-2-15-6-5-7-16(12-15)27-17-13-23(14-17)20(25)10-11-24-19-9-4-3-8-18(19)22-21(24)26/h3-9,12,17H,2,10-11,13-14H2,1H3,(H,22,26)
• InChIKey: ADTWMFDITIXXJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(3-ethylphenoxy)azetidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{3-[3-(3-ethylphenoxy)azetidin-1-yl]-3-oxopropyl}-3H-1,3-benzodiazol-2-one
• 别名: 1-{3-[3-(3-ethylphenoxy)-1-azetidinyl]-3-oxopropyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.913384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.036096
• LogD (pH = 7.4): 3.036095
• Log P: 3.036096
• 摩尔折射率: 103.4059 cm^3
• 极化性: 39.169144 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.38
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 6