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

• ChemBase编号: 818535
• 分子式: C27H33N5O
• 平均质量: 443.58382
• 单一同位素质量: 443.2685107
• SMILES: c1(N2CCN(Cc3cc4c(OCCN(C4)CCCc4ccccc4)cc3)CC2)ncccn1
• Canonical SMILES: c1ccc(cc1)CCCN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C27H33N5O/c1-2-6-23(7-3-1)8-4-13-30-18-19-33-26-10-9-24(20-25(26)22-30)21-31-14-16-32(17-15-31)27-28-11-5-12-29-27/h1-3,5-7,9-12,20H,4,8,13-19,21-22H2
• InChIKey: JZFLIJDRECBZDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-phenylpropyl)-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3-phenylpropyl)-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-phenylpropyl)-7-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-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): 0.38866845
• LogD (pH = 7.4): 3.316919
• Log P: 4.4780617
• 摩尔折射率: 134.7651 cm^3
• 极化性: 51.33495 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.16
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7