N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase编号: 324425
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: O1C(CN(Cc2c1cccc2)CCC(=O)NCC1(N2CCOCC2)CCCC1)c1ccccc1
• Canonical SMILES: O=C(NCC1(CCCC1)N1CCOCC1)CCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C28H37N3O3/c32-27(29-22-28(13-6-7-14-28)31-16-18-33-19-17-31)12-15-30-20-24-10-4-5-11-25(24)34-26(21-30)23-8-2-1-3-9-23/h1-5,8-11,26H,6-7,12-22H2,(H,29,32)
• InChIKey: DSTULPOVYROGLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.70797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1003793
• LogD (pH = 7.4): 2.145996
• Log P: 3.5800307
• 摩尔折射率: 134.277 cm^3
• 极化性: 52.829384 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 4.83
• LOG S: -3.71
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7