3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 715481
• 分子式: C26H29N3O2S
• 平均质量: 447.59236
• 单一同位素质量: 447.19804818
• SMILES: N1(C(=O)CCN2Cc3c(OC(C2)c2ccccc2)cccc3)C(c2nccs2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)CCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C26H29N3O2S/c30-25(29-15-7-6-11-22(29)26-27-14-17-32-26)13-16-28-18-21-10-4-5-12-23(21)31-24(19-28)20-8-2-1-3-9-20/h1-5,8-10,12,14,17,22,24H,6-7,11,13,15-16,18-19H2
• InChIKey: UOIYYTHRBJOCPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 4-{3-oxo-3-[2-(1,3-thiazol-2-yl)-1-piperidinyl]propyl}-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3970886
• LogD (pH = 7.4): 3.153981
• Log P: 4.243847
• 摩尔折射率: 126.8126 cm^3
• 极化性: 49.492687 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 4.02
• LOG S: -5.29
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5