3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(1,3-thiazol-2-ylmethyl)propanamide

• ChemBase编号: 429586
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCc1nccs1
• Canonical SMILES: CCCCC1CN(CCC(=O)NCc2nccs2)Cc2c(O1)cccc2
• InChI: InChI=1S/C20H27N3O2S/c1-2-3-7-17-15-23(14-16-6-4-5-8-18(16)25-17)11-9-19(24)22-13-20-21-10-12-26-20/h4-6,8,10,12,17H,2-3,7,9,11,13-15H2,1H3,(H,22,24)
• InChIKey: MDAOMJJQBBBEDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(1,3-thiazol-2-ylmethyl)propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(1,3-thiazol-2-ylmethyl)propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(1,3-thiazol-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.44175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19539069
• LogD (pH = 7.4): 1.9586258
• Log P: 3.001843
• 摩尔折射率: 103.8906 cm^3
• 极化性: 40.63393 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.5
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6