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

• ChemBase编号: 320006
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: c1(c(cc([nH]1)C)C)C(=O)NCCN1Cc2c(OC(c3cscc3)C1)cccc2
• Canonical SMILES: Cc1[nH]c(c(c1)C)C(=O)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C22H25N3O2S/c1-15-11-16(2)24-21(15)22(26)23-8-9-25-12-17-5-3-4-6-19(17)27-20(13-25)18-7-10-28-14-18/h3-7,10-11,14,20,24H,8-9,12-13H2,1-2H3,(H,23,26)
• InChIKey: HTOAKBGXADWYHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.100389
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1440365
• LogD (pH = 7.4): 3.5662284
• Log P: 3.7390337
• 摩尔折射率: 113.3748 cm^3
• 极化性: 42.911804 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: 4.09
• LOG S: -6.01
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5