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

• ChemBase编号: 337012
• 分子式: C26H29FN4O
• 平均质量: 432.5330632
• 单一同位素质量: 432.23253979
• SMILES: N1(c2ncccc2)CCN(Cc2cc3CN(Cc4ccc(F)cc4)CCOc3cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H29FN4O/c27-24-7-4-21(5-8-24)18-30-15-16-32-25-9-6-22(17-23(25)20-30)19-29-11-13-31(14-12-29)26-3-1-2-10-28-26/h1-10,17H,11-16,18-20H2
• InChIKey: CAUDAAHJFGIHPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(4-fluorobenzyl)-7-{[4-(2-pyridinyl)-1-piperazinyl]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): 1.2706844
• LogD (pH = 7.4): 4.1095576
• Log P: 4.509043
• 摩尔折射率: 127.1718 cm^3
• 极化性: 48.244755 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.1
• LOG S: -4.02
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5