1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine

• ChemBase编号: 582705
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)C2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H26N4O2/c1-22-8-7-21-19(22)15-23-9-11-24(12-10-23)20(25)17-6-13-26-18-5-3-2-4-16(18)14-17/h2-5,7-8,17H,6,9-15H2,1H3
• InChIKey: ZYPXTWBOWZQBPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75480217
• LogD (pH = 7.4): 1.3367931
• Log P: 1.3577197
• 摩尔折射率: 100.7295 cm^3
• 极化性: 38.86384 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.6
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3