5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 844599
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: N1(C(=O)c2cc3[nH]c(=O)[nH]c3cc2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)[nH]2)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C18H17N3O3/c1-11-4-2-3-5-16(11)24-13-9-21(10-13)17(22)12-6-7-14-15(8-12)20-18(23)19-14/h2-8,13H,9-10H2,1H3,(H2,19,20,23)
• InChIKey: ONGAWVODOATTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1,3-dihydro-1,3-benzodiazol-2-one
• 别名: 5-{[3-(2-methylphenoxy)azetidin-1-yl]carbonyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.510728
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4891148
• LogD (pH = 7.4): 2.4891117
• Log P: 2.489115
• 摩尔折射率: 92.1612 cm^3
• 极化性: 33.442085 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.65
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 3