4-(2,2-dimethyloxane-4-carbonyl)-7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 513203
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: N1(C(=O)C2CC(OCC2)(C)C)Cc2c(OCC1)ccc(c2)CN1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)Cc1ccccn1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C28H38N4O3/c1-28(2)18-23(8-15-35-28)27(33)32-14-16-34-26-7-6-22(17-24(26)20-32)19-30-10-12-31(13-11-30)21-25-5-3-4-9-29-25/h3-7,9,17,23H,8,10-16,18-21H2,1-2H3
• InChIKey: AKOLLHMLTACDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethyloxane-4-carbonyl)-7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,2-dimethyloxane-4-carbonyl)-7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-7-{[4-(2-pyridinylmethyl)-1-piperazinyl]methyl}-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): 0.31271726
• LogD (pH = 7.4): 1.9564642
• Log P: 2.3072872
• 摩尔折射率: 137.7001 cm^3
• 极化性: 53.7648 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.07
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 5