3-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(3-methylpyridin-2-yl)methyl]propanamide

• ChemBase编号: 601801
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: c12c(CN(CCC(=O)NCc3ncccc3C)CC(O1)CC)ccc(c2)Cl
• Canonical SMILES: CCC1CN(CCC(=O)NCc2ncccc2C)Cc2c(O1)cc(Cl)cc2
• InChI: InChI=1S/C21H26ClN3O2/c1-3-18-14-25(13-16-6-7-17(22)11-20(16)27-18)10-8-21(26)24-12-19-15(2)5-4-9-23-19/h4-7,9,11,18H,3,8,10,12-14H2,1-2H3,(H,24,26)
• InChIKey: DGTMMOLAZBCACK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.668734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2205505
• LogD (pH = 7.4): 2.9422457
• Log P: 3.362012
• 摩尔折射率: 107.3201 cm^3
• 极化性: 41.90548 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: 4.04
• LOG S: -4.94
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5