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

• ChemBase编号: 394275
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCCN1Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(CCNC(=O)c2csc(c2)C(=O)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C22H28N2O3S/c1-3-4-8-19-14-24(13-17-7-5-6-9-20(17)27-19)11-10-23-22(26)18-12-21(16(2)25)28-15-18/h5-7,9,12,15,19H,3-4,8,10-11,13-14H2,1-2H3,(H,23,26)
• InChIKey: DDUGRIIBKVABDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.138991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.73732
• LogD (pH = 7.4): 3.7108407
• Log P: 3.7602472
• 摩尔折射率: 112.5965 cm^3
• 极化性: 43.218037 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.74
• LOG S: -4.82
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6