3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]propanamide

• ChemBase编号: 775344
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: c12c(OC(CN(C1)CCC(=O)NCC(N1CCCCC1)c1cnccc1)C)ccc(c2)C
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cc(C)cc2)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C26H36N4O2/c1-20-8-9-25-23(15-20)19-29(18-21(2)32-25)14-10-26(31)28-17-24(22-7-6-11-27-16-22)30-12-4-3-5-13-30/h6-9,11,15-16,21,24H,3-5,10,12-14,17-19H2,1-2H3,(H,28,31)
• InChIKey: MCDPISNDRRGPJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(1-piperidinyl)-2-(3-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.644392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.010408
• LogD (pH = 7.4): 1.4832156
• Log P: 3.0827508
• 摩尔折射率: 128.3448 cm^3
• 极化性: 50.050533 Å^3
• 极化表面积: 57.7 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: 4.12
• LOG S: -3.06
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7