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

• ChemBase编号: 771202
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CCC(=O)N
• Canonical SMILES: NC(=O)CCN1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H18ClN3O3/c18-13-1-2-14(20-9-13)11-7-12-10-21(4-3-16(19)23)5-6-24-17(12)15(22)8-11/h1-2,7-9,22H,3-6,10H2,(H2,19,23)
• InChIKey: GKKAAKDMMOQSAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.461197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.29051983
• LogD (pH = 7.4): 1.3014557
• Log P: 1.6093824
• 摩尔折射率: 91.0941 cm^3
• 极化性: 36.591488 Å^3
• 极化表面积: 88.68 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: 2
• Log P: 0.31
• LOG S: -3.31
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 4