6-methyl-8-[3-(2-methylphenoxy)azetidine-1-carbonyl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene

• ChemBase编号: 616201
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c(c(C(=O)N3CC(C3)Oc3c(C)cccc3)c3c(n1)CCC3)c(no2)C
• Canonical SMILES: Cc1ccccc1OC1CN(C1)C(=O)c1c2CCCc2nc2c1c(C)no2
• InChI: InChI=1S/C21H21N3O3/c1-12-6-3-4-9-17(12)26-14-10-24(11-14)21(25)19-15-7-5-8-16(15)22-20-18(19)13(2)23-27-20/h3-4,6,9,14H,5,7-8,10-11H2,1-2H3
• InChIKey: YXZYSSQEDWHPNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-8-[3-(2-methylphenoxy)azetidine-1-carbonyl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene
• IUPAC传统名: 6-methyl-8-[3-(2-methylphenoxy)azetidine-1-carbonyl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene
• 别名: 3-methyl-4-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8631344
• LogD (pH = 7.4): 2.8631358
• Log P: 2.863136
• 摩尔折射率: 100.8387 cm^3
• 极化性: 38.356865 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 2.04
• LOG S: -3.59
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3