N-(3-hydroxyadamantan-1-yl)-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 465372
• 分子式: C25H30N2O3S
• 平均质量: 438.5823
• 单一同位素质量: 438.19771383
• SMILES: N1(Cc2c(OC(c3cscc3)C1)cccc2)CC(=O)NC12CC3(CC(C1)CC(C2)C3)O
• Canonical SMILES: O=C(NC12CC3CC(C1)CC(C2)(C3)O)CN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C25H30N2O3S/c28-23(26-24-8-17-7-18(9-24)11-25(29,10-17)16-24)14-27-12-19-3-1-2-4-21(19)30-22(13-27)20-5-6-31-15-20/h1-6,15,17-18,22,29H,7-14,16H2,(H,26,28)
• InChIKey: GOKDEXYTKCKHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxyadamantan-1-yl)-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: N-(3-hydroxyadamantan-1-yl)-2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: N-(3-hydroxy-1-adamantyl)-2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.555084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6355925
• LogD (pH = 7.4): 2.6871183
• Log P: 2.7482505
• 摩尔折射率: 120.5423 cm^3
• 极化性: 47.3076 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.86
• LOG S: -5.38
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4