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

• ChemBase编号: 329750
• 分子式: C23H25ClN4O2
• 平均质量: 424.9232
• 单一同位素质量: 424.16660374
• SMILES: c1([nH]nc(c1)CNC(=O)CCN1Cc2c(OC(C1)C)ccc(c2)Cl)c1ccccc1
• Canonical SMILES: O=C(NCc1n[nH]c(c1)c1ccccc1)CCN1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C23H25ClN4O2/c1-16-14-28(15-18-11-19(24)7-8-22(18)30-16)10-9-23(29)25-13-20-12-21(27-26-20)17-5-3-2-4-6-17/h2-8,11-12,16H,9-10,13-15H2,1H3,(H,25,29)(H,26,27)
• InChIKey: RDYQDFQKSZGJHG-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-[(5-phenyl-1H-pyrazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]propanamide
• 别名: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.516948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5169196
• LogD (pH = 7.4): 3.112404
• Log P: 3.4151511
• 摩尔折射率: 118.6129 cm^3
• 极化性: 46.935722 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 4.76
• LOG S: -5.95
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6