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

• ChemBase编号: 375898
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: N1(C(=O)c2nccnc2)Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(c1cnccn1)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C27H30N4O3/c32-27(25-17-28-10-11-29-25)31-14-15-33-26-7-6-22(16-23(26)19-31)18-30-12-8-24(9-13-30)34-20-21-4-2-1-3-5-21/h1-7,10-11,16-17,24H,8-9,12-15,18-20H2
• InChIKey: XWMMFCUWUMXVRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(pyrazine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(pyrazine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-(2-pyrazinylcarbonyl)-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): -0.58938324
• LogD (pH = 7.4): 1.1696324
• Log P: 2.2440765
• 摩尔折射率: 130.9816 cm^3
• 极化性: 50.40545 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.49
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6