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

• ChemBase编号: 619534
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1n(c(cc1CNC(=O)CN1Cc2c(OC(C1)CC)ccc(c2)OC)C)C
• Canonical SMILES: CCC1CN(CC(=O)NCc2nn(c(c2)C)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C20H28N4O3/c1-5-17-12-24(11-15-9-18(26-4)6-7-19(15)27-17)13-20(25)21-10-16-8-14(2)23(3)22-16/h6-9,17H,5,10-13H2,1-4H3,(H,21,25)
• InChIKey: CQQHITXUQVCJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.525144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8652708
• LogD (pH = 7.4): 1.6645248
• Log P: 1.6949557
• 摩尔折射率: 115.4479 cm^3
• 极化性: 40.186504 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.37
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4