3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase编号: 554151
• 分子式: C22H21N3O5
• 平均质量: 407.41924
• 单一同位素质量: 407.14812079
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)N1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cccc2)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21N3O5/c26-22(25-9-10-27-17-4-2-1-3-16(17)13-25)8-7-20-23-24-21(30-20)12-15-5-6-18-19(11-15)29-14-28-18/h1-6,11H,7-10,12-14H2
• InChIKey: MNNNSQHBFVCLEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• 别名: 4-{3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5189373
• LogD (pH = 7.4): 1.5189375
• Log P: 1.5189375
• 摩尔折射率: 107.9695 cm^3
• 极化性: 41.10272 Å^3
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.09
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 5