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

• ChemBase编号: 482570
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: C1(Oc2c(CN(C1)CC(=O)NC(Cc1cnccc1)C)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CC(=O)NC(Cc2cccnc2)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C26H29N3O3/c1-19(14-20-8-7-13-27-15-20)28-26(30)18-29-16-21-9-3-5-11-23(21)32-25(17-29)22-10-4-6-12-24(22)31-2/h3-13,15,19,25H,14,16-18H2,1-2H3,(H,28,30)
• InChIKey: YGEIJQILLAQVCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.068726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0464563
• LogD (pH = 7.4): 3.2444308
• Log P: 3.318769
• 摩尔折射率: 124.2739 cm^3
• 极化性: 48.544933 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.5
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6