3-[3-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-oxopropyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 332287
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N1Cc2c(OCC1)ccc(c2)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C28H34N4O4/c1-35-19-22-5-4-11-30(17-22)16-21-8-9-26-23(15-21)18-31(13-14-36-26)27(33)10-12-32-20-29-25-7-3-2-6-24(25)28(32)34/h2-3,6-9,15,20,22H,4-5,10-14,16-19H2,1H3
• InChIKey: JRMDKMNLFPCINR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-oxopropyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[3-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]quinazolin-4-one
• 别名: 3-{3-[7-{[3-(methoxymethyl)-1-piperidinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-3-oxopropyl}-4(3H)-quinazolinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0517658
• LogD (pH = 7.4): 0.583667
• Log P: 2.1038406
• 摩尔折射率: 141.0399 cm^3
• 极化性: 53.000107 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.92
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6