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

• ChemBase编号: 640854
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: N1(Cc2c(OC(C1)C)cccc2)CC(=O)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(CN1CC(C)Oc2c(C1)cccc2)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C23H30N4O3/c1-18-15-26(16-20-5-2-3-7-22(20)30-18)17-23(28)25-14-21(19-6-4-8-24-13-19)27-9-11-29-12-10-27/h2-8,13,18,21H,9-12,14-17H2,1H3,(H,25,28)
• InChIKey: NMSVSULXQVDDIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.206515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0723485
• LogD (pH = 7.4): 1.1975178
• Log P: 1.26345
• 摩尔折射率: 115.5367 cm^3
• 极化性: 45.287666 Å^3
• 极化表面积: 66.93 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: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -1.27
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6