3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 388390
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCC=C
• Canonical SMILES: CCCCC1CN(CCC(=O)NCC=C)Cc2c(O1)cccc2
• InChI: InChI=1S/C19H28N2O2/c1-3-5-9-17-15-21(13-11-19(22)20-12-4-2)14-16-8-6-7-10-18(16)23-17/h4,6-8,10,17H,2-3,5,9,11-15H2,1H3,(H,20,22)
• InChIKey: GRGPARSGEAZDLL-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-(prop-2-en-1-yl)propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.665022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36811325
• LogD (pH = 7.4): 2.1118228
• Log P: 3.2766604
• 摩尔折射率: 93.9053 cm^3
• 极化性: 36.713898 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: 4.15
• LOG S: -3.92
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6