N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 747316
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H25N5O2/c25-19(14-23-8-9-26-18-5-2-1-4-15(18)13-23)21-11-16-10-17-12-20-6-3-7-24(17)22-16/h1-2,4-5,10,20H,3,6-9,11-14H2,(H,21,25)
• InChIKey: PVOWQLFTOKCPTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.5741415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.503628
• LogD (pH = 7.4): -1.197675
• Log P: 0.08075295
• 摩尔折射率: 110.9141 cm^3
• 极化性: 38.539234 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.35
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4