3-oxo-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 615534
• 分子式: C25H24N2O3S
• 平均质量: 432.53466
• 单一同位素质量: 432.15076364
• SMILES: C1(c2c(C(=O)C1)cccc2)C(=O)NCCN1Cc2c(OC(c3cscc3)C1)cccc2
• Canonical SMILES: O=C(C1CC(=O)c2c1cccc2)NCCN1CC(Oc2c(C1)cccc2)c1cscc1
• InChI: InChI=1S/C25H24N2O3S/c28-22-13-21(19-6-2-3-7-20(19)22)25(29)26-10-11-27-14-17-5-1-4-8-23(17)30-24(15-27)18-9-12-31-16-18/h1-9,12,16,21,24H,10-11,13-15H2,(H,26,29)
• InChIKey: RIEMAORHGKLVAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: 3-oxo-N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-1,2-dihydroindene-1-carboxamide
• 别名: 3-oxo-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-1-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.335317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5153074
• LogD (pH = 7.4): 3.4143825
• Log P: 3.4546375
• 摩尔折射率: 121.199 cm^3
• 极化性: 46.733482 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.03
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5