9-(oxan-2-ylmethoxy)-4-[4-(1H-pyrazol-1-yl)benzoyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 565916
• 分子式: C30H30N4O4
• 平均质量: 510.5836
• 单一同位素质量: 510.22670546
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)Cc2c(c(cc(c2)c2cnccc2)OCC2OCCCC2)OCC1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1cccnc1
• InChI: InChI=1S/C30H30N4O4/c35-30(22-7-9-26(10-8-22)34-13-4-12-32-34)33-14-16-37-29-25(20-33)17-24(23-5-3-11-31-19-23)18-28(29)38-21-27-6-1-2-15-36-27/h3-5,7-13,17-19,27H,1-2,6,14-16,20-21H2
• InChIKey: QCULJEMSPAUEBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(oxan-2-ylmethoxy)-4-[4-(1H-pyrazol-1-yl)benzoyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-(oxan-2-ylmethoxy)-4-[4-(pyrazol-1-yl)benzoyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[4-(1H-pyrazol-1-yl)benzoyl]-7-(3-pyridinyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): 3.827978
• LogD (pH = 7.4): 3.886559
• Log P: 3.887373
• 摩尔折射率: 144.6965 cm^3
• 极化性: 57.041103 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.66
• LOG S: -6.7
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 6