3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 600627
• 分子式: C20H21ClF3N3O2
• 平均质量: 427.8478496
• 单一同位素质量: 427.12743927
• SMILES: C(C(F)(F)F)(NC(=O)CCN1Cc2c(OC(C1)C)ccc(c2)Cl)c1ncccc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1ccccn1)CCN1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C20H21ClF3N3O2/c1-13-11-27(12-14-10-15(21)5-6-17(14)29-13)9-7-18(28)26-19(20(22,23)24)16-4-2-3-8-25-16/h2-6,8,10,13,19H,7,9,11-12H2,1H3,(H,26,28)
• InChIKey: WTQODOYCKGEZHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.710876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6178042
• LogD (pH = 7.4): 3.1792822
• Log P: 3.319857
• 摩尔折射率: 102.9503 cm^3
• 极化性: 39.429802 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: 4.13
• LOG S: -5.71
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5