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

• ChemBase编号: 757674
• 分子式: C21H26ClN3O3
• 平均质量: 403.90244
• 单一同位素质量: 403.16626939
• SMILES: c12c(OC(CN(C1)CCC(=O)NCC(Oc1cnccc1)C)C)ccc(c2)Cl
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cc(Cl)cc2)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C21H26ClN3O3/c1-15(27-19-4-3-8-23-12-19)11-24-21(26)7-9-25-13-16(2)28-20-6-5-18(22)10-17(20)14-25/h3-6,8,10,12,15-16H,7,9,11,13-14H2,1-2H3,(H,24,26)
• InChIKey: LCJJXAOQEGOAQA-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-(pyridin-3-yloxy)propyl]propanamide
• IUPAC传统名: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(pyridin-3-yloxy)propyl]propanamide
• 别名: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(3-pyridinyloxy)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.64784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56340885
• LogD (pH = 7.4): 2.2495127
• Log P: 2.5807478
• 摩尔折射率: 108.6355 cm^3
• 极化性: 42.665676 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: 4.04
• LOG S: -3.9
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7