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

• ChemBase编号: 401932
• 分子式: C28H29N5O2
• 平均质量: 467.56216
• 单一同位素质量: 467.23212519
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C28H29N5O2/c34-28(23-5-6-25-22(18-23)8-10-29-25)33-15-16-35-26-7-4-21(17-24(26)20-33)19-31-11-13-32(14-12-31)27-3-1-2-9-30-27/h1-10,17-18,29H,11-16,19-20H2
• InChIKey: DTNKKTPMXWXWIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.913369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.806089
• LogD (pH = 7.4): 3.5415516
• Log P: 3.821699
• 摩尔折射率: 138.371 cm^3
• 极化性: 53.28101 Å^3
• 极化表面积: 64.7 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: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -5.74
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4