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

• ChemBase编号: 450861
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: c12CN(Cc3c(c(OC)ccc3)OC)CCOc1ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C29H35N3O4/c1-33-28-7-3-5-23(29(28)34-2)20-32-15-16-35-27-9-8-22(17-24(27)21-32)19-31-13-10-25(11-14-31)36-26-6-4-12-30-18-26/h3-9,12,17-18,25H,10-11,13-16,19-21H2,1-2H3
• InChIKey: UVUTXLGRXRKQJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-dimethoxyphenyl)methyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2,3-dimethoxyphenyl)methyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,3-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): -0.21057281
• LogD (pH = 7.4): 2.6020606
• Log P: 3.3705125
• 摩尔折射率: 141.0039 cm^3
• 极化性: 55.01252 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: 4.16
• LOG S: -2.79
• 极化表面积: 56.29 Å^2
• 可自由旋转的化学键: 6