{4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(pyridin-4-yl)methanol

• ChemBase编号: 449577
• 分子式: C25H23N3O2S
• 平均质量: 429.53402
• 单一同位素质量: 429.15109799
• SMILES: n1c(csc1CN1Cc2cc(C(c3ccncc3)O)ccc2OCC1)c1ccccc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1scc(n1)c1ccccc1)c1ccncc1
• InChI: InChI=1S/C25H23N3O2S/c29-25(19-8-10-26-11-9-19)20-6-7-23-21(14-20)15-28(12-13-30-23)16-24-27-22(17-31-24)18-4-2-1-3-5-18/h1-11,14,17,25,29H,12-13,15-16H2
• InChIKey: SXBWWTBXJCLKGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(pyridin-4-yl)methanol
• IUPAC传统名: {4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}(pyridin-4-yl)methanol
• 别名: {4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(4-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.575317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8862333
• LogD (pH = 7.4): 3.8370361
• Log P: 3.8741724
• 摩尔折射率: 121.9489 cm^3
• 极化性: 48.64095 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.8
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5