N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase编号: 610102
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: n1[nH]c2c(c1CNC(=O)CCN1Cc3c(OC(C1)c1ccccc1)cccc3)CCC2
• Canonical SMILES: O=C(NCc1n[nH]c2c1CCC2)CCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C25H28N4O2/c30-25(26-15-22-20-10-6-11-21(20)27-28-22)13-14-29-16-19-9-4-5-12-23(19)31-24(17-29)18-7-2-1-3-8-18/h1-5,7-9,12,24H,6,10-11,13-17H2,(H,26,30)(H,27,28)
• InChIKey: MWHVKIWBSCOJNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• 别名: 3-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.180061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4817207
• LogD (pH = 7.4): 2.2272153
• Log P: 3.3833241
• 摩尔折射率: 121.5711 cm^3
• 极化性: 46.527107 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: 3.43
• LOG S: -5.04
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6