4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 859303
• 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(c3)CN2C[C@@H](O[C@@H](C2)C)C)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C26H31ClN4O2/c1-19-14-30(15-20(2)33-19)16-21-5-7-25-22(12-21)17-29(10-11-32-25)18-24-4-3-9-31(24)26-8-6-23(27)13-28-26/h3-9,12-13,19-20H,10-11,14-18H2,1-2H3/t19-,20+
• InChIKey: LKVNZDXQEPWYCN-BGYRXZFFSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-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): 1.8188646
• LogD (pH = 7.4): 4.389222
• Log P: 4.7283154
• 摩尔折射率: 142.7536 cm^3
• 极化性: 51.411625 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.99
• LOG S: -3.1
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 5