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

• ChemBase编号: 376809
• 分子式: C26H36N2O5
• 平均质量: 456.57444
• 单一同位素质量: 456.26242226
• SMILES: N1(Cc2cc3CN(Cc4c(cc(c(c4)OC)OC)OC)CCOc3cc2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCOc2c(C1)cc(cc2)CN1C[C@H](C)O[C@@H](C1)C)OC
• InChI: InChI=1S/C26H36N2O5/c1-18-13-28(14-19(2)33-18)15-20-6-7-23-21(10-20)16-27(8-9-32-23)17-22-11-25(30-4)26(31-5)12-24(22)29-3/h6-7,10-12,18-19H,8-9,13-17H2,1-5H3/t18-,19+
• InChIKey: ZLWUTVKHDLCUBG-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-[(2,4,5-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-[(2,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-4-(2,4,5-trimethoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.93476397
• LogD (pH = 7.4): 3.1607792
• Log P: 3.392952
• 摩尔折射率: 129.5519 cm^3
• 极化性: 50.68559 Å^3
• 极化表面积: 52.63 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: 7
• 质子供体: 0
• Log P: 4.16
• LOG S: -1.53
• 极化表面积: 52.63 Å^2
• 可自由旋转的化学键: 4