1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase编号: 566857
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: O1C(CN(Cc2c1cccc2)CCC(=O)N1CCC(C(=O)N2CCOCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCOCC1)CCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C28H35N3O4/c32-27(30-14-10-23(11-15-30)28(33)31-16-18-34-19-17-31)12-13-29-20-24-8-4-5-9-25(24)35-26(21-29)22-6-2-1-3-7-22/h1-9,23,26H,10-21H2
• InChIKey: LGDUAVILVANCPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• 别名: 4-{3-[4-(4-morpholinylcarbonyl)-1-piperidinyl]-3-oxopropyl}-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7308757
• LogD (pH = 7.4): 1.0012044
• Log P: 2.2201118
• 摩尔折射率: 134.8493 cm^3
• 极化性: 52.50562 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.6
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5