N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 397078
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(C(=O)NCCN2Cc3c(OC(C2)CCCC)cccc3)scnc1
• Canonical SMILES: CCCCC1CN(CCNC(=O)c2cncs2)Cc2c(O1)cccc2
• InChI: InChI=1S/C19H25N3O2S/c1-2-3-7-16-13-22(12-15-6-4-5-8-17(15)24-16)10-9-21-19(23)18-11-20-14-25-18/h4-6,8,11,14,16H,2-3,7,9-10,12-13H2,1H3,(H,21,23)
• InChIKey: AFYLXZDUSGWQIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazole-5-carboxamide
• 别名: N-[2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.613152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7874081
• LogD (pH = 7.4): 2.9888344
• Log P: 3.0809505
• 摩尔折射率: 100.2963 cm^3
• 极化性: 38.598255 Å^3
• 极化表面积: 54.46 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: 4.21
• LOG S: -4.04
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5