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

• ChemBase编号: 727079
• 分子式: C29H33N5O
• 平均质量: 467.60522
• 单一同位素质量: 467.2685107
• SMILES: c1(c[nH]c2c1cccc2)CN1Cc2c(OCC1)ccc(c2)CN1CCN(Cc2ncccc2)CC1
• Canonical SMILES: c1ccc(nc1)CN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H33N5O/c1-2-7-28-27(6-1)25(18-31-28)21-34-15-16-35-29-9-8-23(17-24(29)20-34)19-32-11-13-33(14-12-32)22-26-5-3-4-10-30-26/h1-10,17-18,31H,11-16,19-22H2
• InChIKey: QOXYQLFPFFQIEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46245962
• LogD (pH = 7.4): 2.7878985
• Log P: 3.7854705
• 摩尔折射率: 141.3203 cm^3
• 极化性: 56.110725 Å^3
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.25
• LOG S: -3.1
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 6