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

• ChemBase编号: 648745
• 分子式: C24H27FN4O2S
• 平均质量: 454.5601832
• 单一同位素质量: 454.18387534
• SMILES: c1(n(ccn1)C)SCCNC(=O)CCN1CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(CCN1Cc2ccccc2OC(C1)c1ccccc1F)NCCSc1nccn1C
• InChI: InChI=1S/C24H27FN4O2S/c1-28-14-11-27-24(28)32-15-12-26-23(30)10-13-29-16-18-6-2-5-9-21(18)31-22(17-29)19-7-3-4-8-20(19)25/h2-9,11,14,22H,10,12-13,15-17H2,1H3,(H,26,30)
• InChIKey: MUXVANUFWOTFCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.840748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0059148
• LogD (pH = 7.4): 2.9387312
• Log P: 3.6038265
• 摩尔折射率: 125.4729 cm^3
• 极化性: 48.22282 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.8
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8