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

• ChemBase编号: 365139
• 分子式: C26H30N4O3S
• 平均质量: 478.6064
• 单一同位素质量: 478.20386184
• SMILES: O1C(c2cscc2)CN(Cc2c1cccc2)CCNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C26H30N4O3S/c31-26(25(20-5-3-8-27-16-20)30-11-13-32-14-12-30)28-9-10-29-17-21-4-1-2-6-23(21)33-24(18-29)22-7-15-34-19-22/h1-8,15-16,19,24-25H,9-14,17-18H2,(H,28,31)
• InChIKey: TWSCJZOWCHTICI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.964777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.91725767
• LogD (pH = 7.4): 2.395999
• Log P: 2.5637462
• 摩尔折射率: 132.5816 cm^3
• 极化性: 51.68678 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: 3.04
• LOG S: -3.0
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7