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

• ChemBase编号: 540094
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1(ncc(c1)CNC(=O)CCN1Cc2c(OC(C1)C)cccc2)Cc1ccccc1
• Canonical SMILES: O=C(NCc1cnn(c1)Cc1ccccc1)CCN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C24H28N4O2/c1-19-15-27(18-22-9-5-6-10-23(22)30-19)12-11-24(29)25-13-21-14-26-28(17-21)16-20-7-3-2-4-8-20/h2-10,14,17,19H,11-13,15-16,18H2,1H3,(H,25,29)
• InChIKey: VZEPZRHJSKPQNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC传统名: N-[(1-benzylpyrazol-4-yl)methyl]-3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• 别名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-3-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.41682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28075913
• LogD (pH = 7.4): 2.0517914
• Log P: 3.0105572
• 摩尔折射率: 129.1452 cm^3
• 极化性: 45.495907 Å^3
• 极化表面积: 59.39 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: 3.59
• LOG S: -5.41
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7