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

• ChemBase编号: 539961
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCc1sccc1
• Canonical SMILES: CCCCC1CN(CCC(=O)NCc2cccs2)Cc2c(O1)cccc2
• InChI: InChI=1S/C21H28N2O2S/c1-2-3-8-18-16-23(15-17-7-4-5-10-20(17)25-18)12-11-21(24)22-14-19-9-6-13-26-19/h4-7,9-10,13,18H,2-3,8,11-12,14-16H2,1H3,(H,22,24)
• InChIKey: RGEKQOVCIAHKFK-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-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.391555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3330264
• LogD (pH = 7.4): 3.0892432
• Log P: 4.182765
• 摩尔折射率: 106.2451 cm^3
• 极化性: 41.506294 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.94
• LOG S: -5.2
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6