N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide

• ChemBase编号: 376472
• 分子式: C22H31N3O2S
• 平均质量: 401.56544
• 单一同位素质量: 401.21369825
• SMILES: c1(sc(nc1C)C)CC(=O)NCCN1Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(CCNC(=O)Cc2sc(nc2C)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C22H31N3O2S/c1-4-5-9-19-15-25(14-18-8-6-7-10-20(18)27-19)12-11-23-22(26)13-21-16(2)24-17(3)28-21/h6-8,10,19H,4-5,9,11-15H2,1-3H3,(H,23,26)
• InChIKey: FSFIPVNQUNNNFD-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]-2-(dimethyl-1,3-thiazol-5-yl)acetamide
• IUPAC传统名: N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide
• 别名: N-[2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)acetamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.3795527
• LogD (pH = 7.4): 2.9935825
• Log P: 3.3155508
• 摩尔折射率: 113.3799 cm^3
• 极化性: 44.148838 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.513708
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 4.39
• LOG S: -4.82
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4