2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 364433
• 分子式: C23H28ClN3O3
• 平均质量: 429.93972
• 单一同位素质量: 429.18191945
• SMILES: N1(CC(=O)N2CCN(c3cc(OC)ccc3)CC2)Cc2c(OC(C1)C)ccc(c2)Cl
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)CN1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C23H28ClN3O3/c1-17-14-25(15-18-12-19(24)6-7-22(18)30-17)16-23(28)27-10-8-26(9-11-27)20-4-3-5-21(13-20)29-2/h3-7,12-13,17H,8-11,14-16H2,1-2H3
• InChIKey: MGFLHXKKBHUDOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
• 别名: 7-chloro-4-{2-[4-(3-methoxyphenyl)-1-piperazinyl]-2-oxoethyl}-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.648184
• LogD (pH = 7.4): 3.2860909
• Log P: 3.3050275
• 摩尔折射率: 119.0305 cm^3
• 极化性: 45.811104 Å^3
• 极化表面积: 45.25 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: 0
• Log P: 3.92
• LOG S: -3.39
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3