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

• ChemBase编号: 468924
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: c12CN(Cc3cc(cc(c3)OC)OC)CCOc1ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: COc1cc(CN2CCOc3c(C2)cc(cc3)CN2CCC(CC2)Oc2cccnc2)cc(c1)OC
• InChI: InChI=1S/C29H35N3O4/c1-33-27-15-23(16-28(17-27)34-2)20-32-12-13-35-29-6-5-22(14-24(29)21-32)19-31-10-7-25(8-11-31)36-26-4-3-9-30-18-26/h3-6,9,14-18,25H,7-8,10-13,19-21H2,1-2H3
• InChIKey: KIXLDEADQHDBKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethoxyphenyl)methyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3,5-dimethoxyphenyl)methyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3,5-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): -0.31606925
• LogD (pH = 7.4): 2.5831997
• Log P: 3.3705125
• 摩尔折射率: 141.0039 cm^3
• 极化性: 55.01078 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: -2.97
• 极化表面积: 56.29 Å^2
• 可自由旋转的化学键: 6