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

• ChemBase编号: 376692
• 分子式: C26H30N4O3S
• 平均质量: 478.6064
• 单一同位素质量: 478.20386184
• SMILES: N1(Cc2c(OC(c3cscc3)C1)cccc2)CC(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1cscc1)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C26H30N4O3S/c31-26(28-15-23(22-6-3-4-9-27-22)30-10-12-32-13-11-30)18-29-16-20-5-1-2-7-24(20)33-25(17-29)21-8-14-34-19-21/h1-9,14,19,23,25H,10-13,15-18H2,(H,28,31)
• InChIKey: CCIZQPZKBCMHGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.086001
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6344033
• LogD (pH = 7.4): 2.6027439
• Log P: 2.6452181
• 摩尔折射率: 132.0594 cm^3
• 极化性: 51.68876 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: 2.97
• LOG S: -3.48
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7