2-amino-1-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one

• ChemBase编号: 856839
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: N1(C(=O)C(N)(C)C)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)C(N)(C)C
• InChI: InChI=1S/C18H20ClN3O3/c1-18(2,20)17(24)22-5-6-25-16-12(10-22)7-11(8-15(16)23)14-4-3-13(19)9-21-14/h3-4,7-9,23H,5-6,10,20H2,1-2H3
• InChIKey: UKGKNOVOVNXHBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• 别名: 7-(5-chloropyridin-2-yl)-4-(2-methylalanyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.515523
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.77145654
• LogD (pH = 7.4): 0.7575206
• Log P: 1.7288185
• 摩尔折射率: 95.326 cm^3
• 极化性: 38.43057 Å^3
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.03
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 2