N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}cyclohex-1-ene-1-carboxamide

• ChemBase编号: 582191
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: O1C(c2cscc2)CN(Cc2c1cccc2)CCNC(=O)C1=CCCCC1
• Canonical SMILES: O=C(C1=CCCCC1)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C22H26N2O2S/c25-22(17-6-2-1-3-7-17)23-11-12-24-14-18-8-4-5-9-20(18)26-21(15-24)19-10-13-27-16-19/h4-6,8-10,13,16,21H,1-3,7,11-12,14-15H2,(H,23,25)
• InChIKey: BRMUOJWPJHZMRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}cyclohex-1-ene-1-carboxamide
• IUPAC传统名: N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}cyclohex-1-ene-1-carboxamide
• 别名: N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-1-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.560362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.478264
• LogD (pH = 7.4): 3.9406579
• Log P: 4.1358814
• 摩尔折射率: 109.9552 cm^3
• 极化性: 42.373325 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.4
• LOG S: -5.91
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5