5-oxo-1-(pyridin-2-ylmethyl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}pyrrolidine-3-carboxamide

• ChemBase编号: 440766
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: N1(C(=O)CC(C1)C(=O)NCCN1Cc2c(OC(c3cscc3)C1)cccc2)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCN1CC(Oc2c(C1)cccc2)c1cscc1
• InChI: InChI=1S/C26H28N4O3S/c31-25-13-21(15-30(25)16-22-6-3-4-9-27-22)26(32)28-10-11-29-14-19-5-1-2-7-23(19)33-24(17-29)20-8-12-34-18-20/h1-9,12,18,21,24H,10-11,13-17H2,(H,28,32)
• InChIKey: CXBLDDJTDXHREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(pyridin-2-ylmethyl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-1-(pyridin-2-ylmethyl)-N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}pyrrolidine-3-carboxamide
• 别名: 5-oxo-1-(2-pyridinylmethyl)-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.228165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3763708
• LogD (pH = 7.4): 1.8273262
• Log P: 2.0063283
• 摩尔折射率: 130.4074 cm^3
• 极化性: 50.68509 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 3.35
• LOG S: -4.02
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7