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

• ChemBase编号: 567920
• 分子式: C24H23N3O2S
• 平均质量: 417.52332
• 单一同位素质量: 417.15109799
• SMILES: O1C(c2cscc2)CN(Cc2c1cccc2)CCNC(=O)c1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C24H23N3O2S/c28-24(18-5-6-21-17(13-18)7-9-25-21)26-10-11-27-14-19-3-1-2-4-22(19)29-23(15-27)20-8-12-30-16-20/h1-9,12-13,16,23,25H,10-11,14-15H2,(H,26,28)
• InChIKey: YRPMAZGBJVCVNA-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}-1H-indole-5-carboxamide
• IUPAC传统名: N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-1H-indole-5-carboxamide
• 别名: N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.929393
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.598245
• LogD (pH = 7.4): 3.9741838
• Log P: 4.1249275
• 摩尔折射率: 119.6341 cm^3
• 极化性: 46.882946 Å^3
• 极化表面积: 57.36 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: 2
• Log P: 4.42
• LOG S: -6.29
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5