N-[1-(3-hydroxyadamantan-1-yl)ethyl]-2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 364359
• 分子式: C28H36N2O3S
• 平均质量: 480.66204
• 单一同位素质量: 480.24466402
• SMILES: C12(CC3(CC(C1)CC(C2)C3)O)C(NC(=O)CN1Cc2c(OC(c3cscc3)C1)ccc(c2)C)C
• Canonical SMILES: O=C(NC(C12CC3CC(C1)CC(C2)(C3)O)C)CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1
• InChI: InChI=1S/C28H36N2O3S/c1-18-3-4-24-23(7-18)13-30(14-25(33-24)22-5-6-34-16-22)15-26(31)29-19(2)27-9-20-8-21(10-27)12-28(32,11-20)17-27/h3-7,16,19-21,25,32H,8-15,17H2,1-2H3,(H,29,31)
• InChIKey: ZRCRZKLEDJPMMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-hydroxyadamantan-1-yl)ethyl]-2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: N-[1-(3-hydroxyadamantan-1-yl)ethyl]-2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: N-[1-(3-hydroxy-1-adamantyl)ethyl]-2-[7-methyl-2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.641018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9435012
• LogD (pH = 7.4): 4.0200734
• Log P: 4.085524
• 摩尔折射率: 134.6136 cm^3
• 极化性: 52.750565 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 4.41
• LOG S: -6.41
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5