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

• ChemBase编号: 333013
• 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)NCCCOc1cnccc1)C)ccc(c2)Cl
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cc(Cl)cc2)NCCCOc1cccnc1
• InChI: InChI=1S/C21H26ClN3O3/c1-16-14-25(15-17-12-18(22)5-6-20(17)28-16)10-7-21(26)24-9-3-11-27-19-4-2-8-23-13-19/h2,4-6,8,12-13,16H,3,7,9-11,14-15H2,1H3,(H,24,26)
• InChIKey: ZVGDFZREQGWRKB-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-[3-(pyridin-3-yloxy)propyl]propanamide
• IUPAC传统名: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(pyridin-3-yloxy)propyl]propanamide
• 别名: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[3-(3-pyridinyloxy)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.745858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20475702
• LogD (pH = 7.4): 1.8928659
• Log P: 2.2241325
• 摩尔折射率: 109.0821 cm^3
• 极化性: 42.66588 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.2
• LOG S: -4.61
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8