N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 454289
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)CCn1nc(cc1)C)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C24H27FN4O2/c1-18-10-13-29(27-18)14-11-24(30)26-12-15-28-16-19-6-2-5-9-22(19)31-23(17-28)20-7-3-4-8-21(20)25/h2-10,13,23H,11-12,14-17H2,1H3,(H,26,30)
• InChIKey: MUJRQIXQCVAXHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.894865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5452963
• LogD (pH = 7.4): 2.873935
• Log P: 3.005069
• 摩尔折射率: 128.6809 cm^3
• 极化性: 45.14774 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: 3.84
• LOG S: -5.25
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7