3-(2-{7-[2-hydroxy-4-(1H-pyrazol-1-yl)butan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-oxoethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 836463
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1Cc2cc(C(CCn3nccc3)(O)C)ccc2OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(CCn1cccn1)(O)C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C26H27N5O4/c1-26(34,9-12-31-11-4-10-28-31)20-7-8-23-19(15-20)16-29(13-14-35-23)24(32)17-30-18-27-22-6-3-2-5-21(22)25(30)33/h2-8,10-11,15,18,34H,9,12-14,16-17H2,1H3
• InChIKey: WDIYCPDKOXQQGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{7-[2-hydroxy-4-(1H-pyrazol-1-yl)butan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-oxoethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(2-{7-[2-hydroxy-4-(pyrazol-1-yl)butan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-oxoethyl)quinazolin-4-one
• 别名: 3-{2-[7-[1-hydroxy-1-methyl-3-(1H-pyrazol-1-yl)propyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 14.247705
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3233471
• LogD (pH = 7.4): 1.3246061
• Log P: 1.3246223
• 摩尔折射率: 143.5852 cm^3
• 极化性: 49.263523 Å^3
• 极化表面积: 100.26 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: 7
• 质子供体: 1
• Log P: 1.48
• LOG S: -4.88
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 6