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

• ChemBase编号: 722655
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: O1C(CN(Cc2c1cccc2)CCC(=O)NC(Cc1cnccc1)C)c1ccccc1
• Canonical SMILES: O=C(NC(Cc1cccnc1)C)CCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C26H29N3O2/c1-20(16-21-8-7-14-27-17-21)28-26(30)13-15-29-18-23-11-5-6-12-24(23)31-25(19-29)22-9-3-2-4-10-22/h2-12,14,17,20,25H,13,15-16,18-19H2,1H3,(H,28,30)
• InChIKey: PUJRSYKSSFXINC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[1-(pyridin-3-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[1-(pyridin-3-yl)propan-2-yl]propanamide
• 别名: N-[1-methyl-2-(3-pyridinyl)ethyl]-3-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.434688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7205342
• LogD (pH = 7.4): 2.5549934
• Log P: 3.713453
• 摩尔折射率: 122.5101 cm^3
• 极化性: 47.88532 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.57
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7