1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 686359
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: n1c(noc1CCC(=O)N1Cc2c(OCC1)ccc(c2)CO)c1ccccc1
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N3O4/c25-14-15-6-7-18-17(12-15)13-24(10-11-27-18)20(26)9-8-19-22-21(23-28-19)16-4-2-1-3-5-16/h1-7,12,25H,8-11,13-14H2
• InChIKey: GYSBKOMTGQHRJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: {4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.991087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4268758
• LogD (pH = 7.4): 2.426876
• Log P: 2.426876
• 摩尔折射率: 114.9575 cm^3
• 极化性: 39.974384 Å^3
• 极化表面积: 88.69 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: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.02
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 5