4-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 652518
• 分子式: C29H34N2O4
• 平均质量: 474.59126
• 单一同位素质量: 474.25185758
• SMILES: c12CN(Cc3cc(c(OCc4ccccc4)cc3)OC)CCOc1ccc(c2)CN1CCOCC1
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CN1CCOc2c(C1)cc(cc2)CN1CCOCC1
• InChI: InChI=1S/C29H34N2O4/c1-32-29-18-25(8-10-28(29)35-22-23-5-3-2-4-6-23)20-31-13-16-34-27-9-7-24(17-26(27)21-31)19-30-11-14-33-15-12-30/h2-10,17-18H,11-16,19-22H2,1H3
• InChIKey: FOKNELLAGODMKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[4-(benzyloxy)-3-methoxybenzyl]-7-(4-morpholinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1680377
• LogD (pH = 7.4): 4.249579
• Log P: 4.4419465
• 摩尔折射率: 138.8637 cm^3
• 极化性: 54.08715 Å^3
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.9
• LOG S: -2.94
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 7