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

• ChemBase编号: 605880
• 分子式: C18H19ClN2O4
• 平均质量: 362.80746
• 单一同位素质量: 362.10333478
• SMILES: N1(C(=O)C(O)CN)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: NCC(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)O
• InChI: InChI=1S/C18H19ClN2O4/c19-14-3-1-2-11(7-14)12-6-13-10-21(18(24)16(23)9-20)4-5-25-17(13)15(22)8-12/h1-3,6-8,16,22-23H,4-5,9-10,20H2
• InChIKey: SUOLDUWTHMEKSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.66992
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3502014
• LogD (pH = 7.4): 0.24087885
• Log P: 1.1558434
• 摩尔折射率: 94.6853 cm^3
• 极化性: 38.091457 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.82
• LOG S: -3.4
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 3