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

• ChemBase编号: 516094
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c12c(CN(CCC(=O)NCCCc3ccncc3)CC(O1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)NCCCc1ccncc1
• InChI: InChI=1S/C22H29N3O3/c1-17-15-25(16-19-5-6-20(27-2)14-21(19)28-17)13-9-22(26)24-10-3-4-18-7-11-23-12-8-18/h5-8,11-12,14,17H,3-4,9-10,13,15-16H2,1-2H3,(H,24,26)
• InChIKey: ONXWMFIFQNIVBO-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-[3-(pyridin-4-yl)propyl]propanamide
• IUPAC传统名: 3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(pyridin-4-yl)propyl]propanamide
• 别名: 3-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[3-(4-pyridinyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.351139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32600704
• LogD (pH = 7.4): 1.5477492
• Log P: 2.2161102
• 摩尔折射率: 109.2915 cm^3
• 极化性: 42.63327 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: 2.71
• LOG S: -4.12
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7