2-(1H-indol-3-yl)-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]acetamide

• ChemBase编号: 338964
• 分子式: C27H27N3O2
• 平均质量: 425.52218
• 单一同位素质量: 425.21032712
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)NCCN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C27H27N3O2/c31-27(16-22-17-29-24-12-6-5-11-23(22)24)28-14-15-30-18-21-10-4-7-13-25(21)32-26(19-30)20-8-2-1-3-9-20/h1-13,17,26,29H,14-16,18-19H2,(H,28,31)
• InChIKey: YJJOETZGLYCTPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(1H-indol-3-yl)-N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]acetamide
• 别名: 2-(1H-indol-3-yl)-N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.555576
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2719052
• LogD (pH = 7.4): 3.9337564
• Log P: 4.3246512
• 摩尔折射率: 126.5797 cm^3
• 极化性: 50.347095 Å^3
• 极化表面积: 57.36 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: 3
• 质子供体: 2
• Log P: 4.57
• LOG S: -5.72
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6