7-(morpholin-4-ylmethyl)-4-[2-(1H-pyrazol-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 476560
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1Cc2c(OCC1)ccc(c2)CN1CCOCC1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCOc2c(C1)cc(cc2)CN1CCOCC1
• InChI: InChI=1S/C24H26N4O3/c29-24(21-4-1-2-5-22(21)28-9-3-8-25-28)27-12-15-31-23-7-6-19(16-20(23)18-27)17-26-10-13-30-14-11-26/h1-9,16H,10-15,17-18H2
• InChIKey: RVQPPVPDBXUUPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(morpholin-4-ylmethyl)-4-[2-(1H-pyrazol-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(morpholin-4-ylmethyl)-4-[2-(pyrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(4-morpholinylmethyl)-4-[2-(1H-pyrazol-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4441139
• LogD (pH = 7.4): 2.4248457
• Log P: 2.47523
• 摩尔折射率: 120.0155 cm^3
• 极化性: 45.99773 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.08
• LOG S: -2.68
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4