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

• ChemBase编号: 833935
• 分子式: C28H34N4O
• 平均质量: 442.59576
• 单一同位素质量: 442.27326173
• SMILES: N1(c2ncccc2)CCN(Cc2cc3CN(Cc4cc(cc(c4)C)C)CCOc3cc2)CC1
• Canonical SMILES: Cc1cc(CN2CCOc3c(C2)cc(cc3)CN2CCN(CC2)c2ccccn2)cc(c1)C
• InChI: InChI=1S/C28H34N4O/c1-22-15-23(2)17-25(16-22)20-31-13-14-33-27-7-6-24(18-26(27)21-31)19-30-9-11-32(12-10-30)28-5-3-4-8-29-28/h3-8,15-18H,9-14,19-21H2,1-2H3
• InChIKey: BTNLANFLIJXFJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethylphenyl)methyl]-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3,5-dimethylphenyl)methyl]-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3,5-dimethylbenzyl)-7-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3332355
• LogD (pH = 7.4): 4.587933
• Log P: 5.3931837
• 摩尔折射率: 137.0378 cm^3
• 极化性: 52.16547 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.95
• LOG S: -4.86
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5