3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[1-(pyridin-2-yl)propan-2-yl]propanamide

• ChemBase编号: 695472
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NC(Cc1ncccc1)C
• Canonical SMILES: CCCCC1CN(CCC(=O)NC(Cc2ccccn2)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C24H33N3O2/c1-3-4-11-22-18-27(17-20-9-5-6-12-23(20)29-22)15-13-24(28)26-19(2)16-21-10-7-8-14-25-21/h5-10,12,14,19,22H,3-4,11,13,15-18H2,1-2H3,(H,26,28)
• InChIKey: ILDGQHAYDOUUGC-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-(pyridin-2-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[1-(pyridin-2-yl)propan-2-yl]propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[1-methyl-2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.478281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9018198
• LogD (pH = 7.4): 2.7020767
• Log P: 3.787271
• 摩尔折射率: 115.7943 cm^3
• 极化性: 45.652542 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.09
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7