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

• ChemBase编号: 693905
• 分子式: C20H27ClN4O2
• 平均质量: 390.90698
• 单一同位素质量: 390.1822538
• SMILES: c1(c(nn(c1)C)C)C(NC(=O)CCN1Cc2c(OC(C1)C)ccc(c2)Cl)C
• Canonical SMILES: O=C(NC(c1cn(nc1C)C)C)CCN1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C20H27ClN4O2/c1-13-10-25(11-16-9-17(21)5-6-19(16)27-13)8-7-20(26)22-14(2)18-12-24(4)23-15(18)3/h5-6,9,12-14H,7-8,10-11H2,1-4H3,(H,22,26)
• InChIKey: VOHQCJLYRYEWAJ-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-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]propanamide
• 别名: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.624143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56295294
• LogD (pH = 7.4): 2.1475103
• Log P: 2.4380739
• 摩尔折射率: 118.3477 cm^3
• 极化性: 41.372593 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -5.38
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5