3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}propanamide

• ChemBase编号: 498605
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: n1c2n(cc1CNC(=O)CCN1Cc3c(OC(C1)CCCC)cccc3)cccc2
• Canonical SMILES: CCCCC1CN(CCC(=O)NCc2nc3n(c2)cccc3)Cc2c(O1)cccc2
• InChI: InChI=1S/C24H30N4O2/c1-2-3-9-21-18-27(16-19-8-4-5-10-22(19)30-21)14-12-24(29)25-15-20-17-28-13-7-6-11-23(28)26-20/h4-8,10-11,13,17,21H,2-3,9,12,14-16,18H2,1H3,(H,25,29)
• InChIKey: JFXLYMAPSWZBQO-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-{imidazo[1,2-a]pyridin-2-ylmethyl}propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.336956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15779738
• LogD (pH = 7.4): 2.0339658
• Log P: 3.1376593
• 摩尔折射率: 118.7114 cm^3
• 极化性: 45.815887 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.4
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6