7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 496887
• 分子式: C28H30N6O3
• 平均质量: 498.5762
• 单一同位素质量: 498.23793885
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C28H30N6O3/c35-27(26-30-28-29-11-4-12-34(28)31-26)33-15-16-36-25-8-7-22(17-23(25)19-33)18-32-13-9-24(10-14-32)37-20-21-5-2-1-3-6-21/h1-8,11-12,17,24H,9-10,13-16,18-20H2
• InChIKey: VZSJTRAEIRIHQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.4056085
• LogD (pH = 7.4): 2.190695
• Log P: 3.2655482
• 摩尔折射率: 152.8752 cm^3
• 极化性: 53.39979 Å^3
• 极化表面积: 85.09 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: 8
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.87
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 6