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

• ChemBase编号: 477740
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: N1(C(=O)C(N(CC)C)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: CCN(C(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C)C
• InChI: InChI=1S/C21H25ClN2O3/c1-4-23(3)14(2)21(26)24-8-9-27-20-17(13-24)10-16(12-19(20)25)15-6-5-7-18(22)11-15/h5-7,10-12,14,25H,4,8-9,13H2,1-3H3
• InChIKey: KYBNITRAEVRRND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-[ethyl(methyl)amino]propan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[ethyl(methyl)amino]propan-1-one
• 别名: 7-(3-chlorophenyl)-4-{2-[ethyl(methyl)amino]propanoyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.652527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.041832
• LogD (pH = 7.4): 2.8099523
• Log P: 3.4391134
• 摩尔折射率: 107.9595 cm^3
• 极化性: 42.988876 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 3.41
• LOG S: -4.95
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4