3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide

• ChemBase编号: 355300
• 分子式: C21H24F3N3O3
• 平均质量: 423.4287696
• 单一同位素质量: 423.1769763
• SMILES: C(C(NC(=O)CCN1Cc2c(OC(C1)C)cc(cc2)OC)c1cnccc1)(F)(F)F
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C21H24F3N3O3/c1-14-12-27(13-16-5-6-17(29-2)10-18(16)30-14)9-7-19(28)26-20(21(22,23)24)15-4-3-8-25-11-15/h3-6,8,10-11,14,20H,7,9,12-13H2,1-2H3,(H,26,28)
• InChIKey: SWSFBZLAUUIQPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.247265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09512373
• LogD (pH = 7.4): 1.8858654
• Log P: 2.2810464
• 摩尔折射率: 105.0558 cm^3
• 极化性: 40.04414 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: 3.22
• LOG S: -4.56
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5