7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(2,6-dimethylpyrimidine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 575619
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C29H34N4O3/c1-21-16-27(31-22(2)30-21)29(34)33-14-15-35-28-9-8-24(17-25(28)19-33)18-32-12-10-26(11-13-32)36-20-23-6-4-3-5-7-23/h3-9,16-17,26H,10-15,18-20H2,1-2H3
• InChIKey: CINXUPRZKMWOIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(2,6-dimethylpyrimidine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(2,6-dimethylpyrimidine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-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): 0.45965028
• LogD (pH = 7.4): 2.2448368
• Log P: 3.3196929
• 摩尔折射率: 141.1756 cm^3
• 极化性: 53.937386 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: 3.37
• LOG S: -4.64
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6