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

• ChemBase编号: 381309
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCc1occc1
• Canonical SMILES: CCCCC1CN(CCC(=O)NCc2ccco2)Cc2c(O1)cccc2
• InChI: InChI=1S/C21H28N2O3/c1-2-3-8-19-16-23(15-17-7-4-5-10-20(17)26-19)12-11-21(24)22-14-18-9-6-13-25-18/h4-7,9-10,13,19H,2-3,8,11-12,14-16H2,1H3,(H,22,24)
• InChIKey: RHKXWBHIXSKJLJ-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-(furan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(furan-2-ylmethyl)propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.798376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5001398
• LogD (pH = 7.4): 2.2597165
• Log P: 3.3301303
• 摩尔折射率: 101.7461 cm^3
• 极化性: 39.718636 Å^3
• 极化表面积: 54.71 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: 4.47
• LOG S: -4.31
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6