7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 539428
• 分子式: C26H30FN3O4
• 平均质量: 467.5325032
• 单一同位素质量: 467.22203468
• SMILES: C1(=C(OCCO1)C)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C26H30FN3O4/c1-19-25(34-15-14-32-19)26(31)30-12-13-33-24-7-2-20(16-21(24)18-30)17-28-8-10-29(11-9-28)23-5-3-22(27)4-6-23/h2-7,16H,8-15,17-18H2,1H3
• InChIKey: BSQDOXSPYYARQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-4-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3894253
• LogD (pH = 7.4): 2.038076
• Log P: 2.4083712
• 摩尔折射率: 130.6191 cm^3
• 极化性: 48.882286 Å^3
• 极化表面积: 54.48 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: 0
• Log P: 3.39
• LOG S: -4.28
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 4