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

• ChemBase编号: 469355
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: O1C(CN(Cc2c1cccc2)CCC(=O)NCc1cnccc1)c1ccccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C24H25N3O2/c28-24(26-16-19-7-6-13-25-15-19)12-14-27-17-21-10-4-5-11-22(21)29-23(18-27)20-8-2-1-3-9-20/h1-11,13,15,23H,12,14,16-18H2,(H,26,28)
• InChIKey: XTRRMODUBKXENM-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-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.284495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.013345685
• LogD (pH = 7.4): 1.8157978
• Log P: 3.0082169
• 摩尔折射率: 113.3363 cm^3
• 极化性: 44.19379 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.12
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6