1-{7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(2H-indazol-2-yl)ethan-1-one

• ChemBase编号: 607663
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1Cc2cc(C(C3CCCCC3)O)ccc2OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(C1CCCCC1)O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C25H29N3O3/c29-24(17-28-16-20-8-4-5-9-22(20)26-28)27-12-13-31-23-11-10-19(14-21(23)15-27)25(30)18-6-2-1-3-7-18/h4-5,8-11,14,16,18,25,30H,1-3,6-7,12-13,15,17H2
• InChIKey: FRGALGASOUJTRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(2H-indazol-2-yl)ethan-1-one
• IUPAC传统名: 1-{7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(indazol-2-yl)ethanone
• 别名: cyclohexyl[4-(2H-indazol-2-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.21137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.696788
• LogD (pH = 7.4): 3.696803
• Log P: 3.6968033
• 摩尔折射率: 130.0777 cm^3
• 极化性: 47.379307 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.25
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4