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

• ChemBase编号: 735067
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: n1nc(oc1COc1ccccc1)CCC(=O)N1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cccc2)CCc1nnc(o1)COc1ccccc1
• InChI: InChI=1S/C21H21N3O4/c25-21(24-12-13-26-18-9-5-4-6-16(18)14-24)11-10-19-22-23-20(28-19)15-27-17-7-2-1-3-8-17/h1-9H,10-15H2
• InChIKey: HSDNFGCCNGQADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 4-{3-[5-(phenoxymethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5782677
• LogD (pH = 7.4): 1.5782677
• Log P: 1.5782677
• 摩尔折射率: 103.4428 cm^3
• 极化性: 39.362076 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 0.43
• LOG S: -3.25
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6