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

• ChemBase编号: 626587
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: O1C(CN(Cc2c1cccc2)CCC(=O)NCC(N1CCOCC1)c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(NCC(c1ccncc1)N1CCOCC1)CCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C29H34N4O3/c34-29(31-20-26(23-10-13-30-14-11-23)33-16-18-35-19-17-33)12-15-32-21-25-8-4-5-9-27(25)36-28(22-32)24-6-2-1-3-7-24/h1-11,13-14,26,28H,12,15-22H2,(H,31,34)
• InChIKey: RXGBOIYEKGIREU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.454924
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5083268
• LogD (pH = 7.4): 1.6525394
• Log P: 2.8681278
• 摩尔折射率: 140.1001 cm^3
• 极化性: 54.883144 Å^3
• 极化表面积: 66.93 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: 6
• 质子供体: 1
• Log P: 3.41
• LOG S: -2.97
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 8