2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 327501
• 分子式: C25H34N4O4
• 平均质量: 454.56186
• 单一同位素质量: 454.25800559
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)CC(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: CCC1CN(CC(=O)NCC(c2ccccn2)N2CCOCC2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C25H34N4O4/c1-3-20-17-28(16-19-14-21(31-2)7-8-24(19)33-20)18-25(30)27-15-23(22-6-4-5-9-26-22)29-10-12-32-13-11-29/h4-9,14,20,23H,3,10-13,15-18H2,1-2H3,(H,27,30)
• InChIKey: XTLBWFTYSSQCRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.123516
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.88219786
• LogD (pH = 7.4): 1.8225241
• Log P: 1.8619622
• 摩尔折射率: 126.0768 cm^3
• 极化性: 49.64972 Å^3
• 极化表面积: 76.16 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: 7
• 质子供体: 1
• Log P: 2.85
• LOG S: -1.88
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 6