1-{7-[cyclohexyl(methoxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-one

• ChemBase编号: 356161
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1Cc3cc(C(C4CCCCC4)OC)ccc3OCC1)C)ncn2
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)CCc1c(C)nc2n(c1C)ncn2)C1CCCCC1
• InChI: InChI=1S/C27H35N5O3/c1-18-23(19(2)32-27(30-18)28-17-29-32)10-12-25(33)31-13-14-35-24-11-9-21(15-22(24)16-31)26(34-3)20-7-5-4-6-8-20/h9,11,15,17,20,26H,4-8,10,12-14,16H2,1-3H3
• InChIKey: JDNZRWYLDPKSLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[cyclohexyl(methoxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-one
• IUPAC传统名: 1-{7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-one
• 别名: 7-[cyclohexyl(methoxy)methyl]-4-[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7113132
• LogD (pH = 7.4): 3.7113144
• Log P: 3.7113144
• 摩尔折射率: 146.9594 cm^3
• 极化性: 51.535454 Å^3
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.84
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 5