1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 441347
• 分子式: C26H25FN4O2S
• 平均质量: 476.5657032
• 单一同位素质量: 476.16822528
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CN2Cc3c(OC(c4cscc4)C2)cccc3)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)CN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C26H25FN4O2S/c27-19-7-8-20-21(12-19)29-26(28-20)22-5-3-10-31(22)25(32)15-30-13-17-4-1-2-6-23(17)33-24(14-30)18-9-11-34-16-18/h1-2,4,6-9,11-12,16,22,24H,3,5,10,13-15H2,(H,28,29)
• InChIKey: PRNUSSOUKCTDRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-{2-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 11.467259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.838575
• LogD (pH = 7.4): 4.037036
• Log P: 4.112875
• 摩尔折射率: 128.5365 cm^3
• 极化性: 50.65247 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 4.4
• LOG S: -6.14
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4