2-(2,4-dioxo-1,3-diazinan-1-yl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}benzamide

• ChemBase编号: 770634
• 分子式: C26H26N4O4S
• 平均质量: 490.57404
• 单一同位素质量: 490.16747633
• SMILES: C1(=O)N(c2c(C(=O)NCCN3Cc4c(OC(c5cscc5)C3)cccc4)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C26H26N4O4S/c31-24-9-12-30(26(33)28-24)21-7-3-2-6-20(21)25(32)27-11-13-29-15-18-5-1-4-8-22(18)34-23(16-29)19-10-14-35-17-19/h1-8,10,14,17,23H,9,11-13,15-16H2,(H,27,32)(H,28,31,33)
• InChIKey: RIPKJYRFWDPJCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}benzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}benzamide
• 别名: 2-(2,4-dioxotetrahydro-1(2H)-pyrimidinyl)-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.123794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2320225
• LogD (pH = 7.4): 2.581583
• Log P: 2.7213466
• 摩尔折射率: 132.9094 cm^3
• 极化性: 50.74467 Å^3
• 极化表面积: 90.98 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: 3.12
• LOG S: -5.74
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6