1-(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 512757
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: N1(C(=O)CCCn2ncnc2)Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C28H35N5O3/c34-28(7-4-12-33-22-29-21-30-33)32-15-16-35-27-9-8-24(17-25(27)19-32)18-31-13-10-26(11-14-31)36-20-23-5-2-1-3-6-23/h1-3,5-6,8-9,17,21-22,26H,4,7,10-16,18-20H2
• InChIKey: SQCKOIDLYAVNPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-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): -0.4527372
• LogD (pH = 7.4): 1.3065174
• Log P: 2.380986
• 摩尔折射率: 152.0277 cm^3
• 极化性: 53.85866 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.63
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 9