1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-cyclopropylpropan-1-one

• ChemBase编号: 729294
• 分子式: C22H22N2O3S
• 平均质量: 394.48668
• 单一同位素质量: 394.13511357
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)CCC1CC1)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)CCC1CC1
• InChI: InChI=1S/C22H22N2O3S/c25-18-12-15(22-23-17-3-1-2-4-19(17)28-22)11-16-13-24(9-10-27-21(16)18)20(26)8-7-14-5-6-14/h1-4,11-12,14,25H,5-10,13H2
• InChIKey: VQVLTAILYDTFNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-cyclopropylpropan-1-one
• IUPAC传统名: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-cyclopropylpropan-1-one
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(3-cyclopropylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.38
• LOG S: -5.82
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 4.086526
• LogD (pH = 7.4): 4.081473
• Log P: 4.086738
• 摩尔折射率: 118.0946 cm^3
• 极化性: 43.49725 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.310693
• 质子受体: 4