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

• ChemBase编号: 320517
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: N1(Cc2c(OC(C1)c1ccccc1)cccc2)CC(=O)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccccc1)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C28H32N4O3/c33-28(30-18-25(23-10-6-12-29-17-23)32-13-15-34-16-14-32)21-31-19-24-9-4-5-11-26(24)35-27(20-31)22-7-2-1-3-8-22/h1-12,17,25,27H,13-16,18-21H2,(H,30,33)
• InChIKey: NUMVRWVUSRGNHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.219436
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.055491
• LogD (pH = 7.4): 2.5216882
• Log P: 2.6311152
• 摩尔折射率: 135.4007 cm^3
• 极化性: 53.040047 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -2.85
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7