4-[(2,5-dimethoxyphenyl)methyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 825616
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: c12CN(Cc3c(ccc(c3)OC)OC)CCOc1ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1)OC
• InChI: InChI=1S/C29H35N3O4/c1-33-26-6-8-28(34-2)24(17-26)21-32-14-15-35-29-7-5-22(16-23(29)20-32)19-31-12-9-25(10-13-31)36-27-4-3-11-30-18-27/h3-8,11,16-18,25H,9-10,12-15,19-21H2,1-2H3
• InChIKey: IUJJABXOEVGFMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,5-dimethoxyphenyl)methyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2,5-dimethoxyphenyl)methyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,5-dimethoxybenzyl)-7-{[4-(3-pyridinyloxy)-1-piperidinyl]methyl}-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): -0.17902702
• LogD (pH = 7.4): 2.6069868
• Log P: 3.3705125
• 摩尔折射率: 141.0039 cm^3
• 极化性: 55.01004 Å^3
• 极化表面积: 56.29 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: 7
• 质子供体: 0
• Log P: 4.51
• LOG S: -2.9
• 极化表面积: 56.29 Å^2
• 可自由旋转的化学键: 6