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

• ChemBase编号: 676811
• 分子式: C23H27N3O3S
• 平均质量: 425.54378
• 单一同位素质量: 425.17731274
• SMILES: C1(C(=O)NCCN2Cc3c(OC(c4cscc4)C2)cccc3)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C23H27N3O3S/c1-2-9-26-14-19(12-22(26)27)23(28)24-8-10-25-13-17-5-3-4-6-20(17)29-21(15-25)18-7-11-30-16-18/h2-7,11,16,19,21H,1,8-10,12-15H2,(H,24,28)
• InChIKey: OIWHPFQXSPDBEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(prop-2-en-1-yl)-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-(prop-2-en-1-yl)-N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}pyrrolidine-3-carboxamide
• 别名: 1-allyl-5-oxo-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: 15.435213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5370342
• LogD (pH = 7.4): 1.970531
• Log P: 2.1493056
• 摩尔折射率: 117.6366 cm^3
• 极化性: 45.432575 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -3.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7