1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(3-chlorophenoxy)propan-1-one

• ChemBase编号: 346271
• 分子式: C25H30ClN3O4
• 平均质量: 471.9764
• 单一同位素质量: 471.19248414
• SMILES: N1(C(=O)C(Oc2cc(Cl)ccc2)C)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: Clc1cccc(c1)OC(C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C25H30ClN3O4/c1-18(33-23-5-3-4-22(26)15-23)25(31)29-12-13-32-24-7-6-20(14-21(24)17-29)16-27-8-10-28(11-9-27)19(2)30/h3-7,14-15,18H,8-13,16-17H2,1-2H3
• InChIKey: JZWJJFDHGWTCKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(3-chlorophenoxy)propan-1-one
• IUPAC传统名: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(3-chlorophenoxy)propan-1-one
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[2-(3-chlorophenoxy)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.224634
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.358624
• LogD (pH = 7.4): 2.449425
• Log P: 2.517464
• 摩尔折射率: 127.4909 cm^3
• 极化性: 49.579597 Å^3
• 极化表面积: 62.32 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -1.9
• 极化表面积: 62.32 Å^2