2-(4-oxo-3,4-dihydrophthalazin-1-yl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}propanamide

• ChemBase编号: 641796
• 分子式: C26H26N4O3S
• 平均质量: 474.57464
• 单一同位素质量: 474.17256171
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCCN1Cc2c(OC(c3cscc3)C1)cccc2)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C26H26N4O3S/c1-17(24-20-7-3-4-8-21(20)26(32)29-28-24)25(31)27-11-12-30-14-18-6-2-5-9-22(18)33-23(15-30)19-10-13-34-16-19/h2-10,13,16-17,23H,11-12,14-15H2,1H3,(H,27,31)(H,29,32)
• InChIKey: QFFILLQJYTYKPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-oxo-3,4-dihydrophthalazin-1-yl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}propanamide
• IUPAC传统名: 2-(4-oxo-3H-phthalazin-1-yl)-N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}propanamide
• 别名: 2-(4-oxo-3,4-dihydro-1-phthalazinyl)-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.043502
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0271242
• LogD (pH = 7.4): 3.4773643
• Log P: 3.6655858
• 摩尔折射率: 132.1483 cm^3
• 极化性: 50.23991 Å^3
• 极化表面积: 83.03 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: 5
• 质子供体: 2
• Log P: 3.14
• LOG S: -5.5
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6