5-acetyl-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 504549
• 分子式: C21H26N2O4S
• 平均质量: 402.50714
• 单一同位素质量: 402.16132832
• SMILES: s1c(C(=O)NCCN2Cc3c(OC(C2)CC)ccc(c3)OC)ccc1C(=O)C
• Canonical SMILES: CCC1CN(CCNC(=O)c2ccc(s2)C(=O)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C21H26N2O4S/c1-4-16-13-23(12-15-11-17(26-3)5-6-18(15)27-16)10-9-22-21(25)20-8-7-19(28-20)14(2)24/h5-8,11,16H,4,9-10,12-13H2,1-3H3,(H,22,25)
• InChIKey: QQKYVIBJGKTZAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-acetyl-N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.270276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3600025
• LogD (pH = 7.4): 2.8347454
• Log P: 2.8458781
• 摩尔折射率: 109.6418 cm^3
• 极化性: 42.07796 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.0
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5