{1-[(4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperidin-2-yl}methanol

• ChemBase编号: 321301
• 分子式: C26H31ClN4O2
• 平均质量: 467.00294
• 单一同位素质量: 466.21355393
• SMILES: n1(c(CN2Cc3c(OCC2)ccc(CN2C(CO)CCCC2)c3)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: OCC1CCCCN1Cc1ccc2c(c1)CN(CCO2)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C26H31ClN4O2/c27-22-7-9-26(28-15-22)31-11-3-5-23(31)18-29-12-13-33-25-8-6-20(14-21(25)17-29)16-30-10-2-1-4-24(30)19-32/h3,5-9,11,14-15,24,32H,1-2,4,10,12-13,16-19H2
• InChIKey: WEJNKRFBAPXTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperidin-2-yl}methanol
• IUPAC传统名: {1-[(4-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]piperidin-2-yl}methanol
• 别名: {1-[(4-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-2-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.11208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15935853
• LogD (pH = 7.4): 3.0799263
• Log P: 4.333697
• 摩尔折射率: 142.946 cm^3
• 极化性: 51.338802 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 4.6
• LOG S: -2.59
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6