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

• ChemBase编号: 452516
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: c12CN(Cc3ccc(cc3)OCC)CCOc1ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C29H35N3O3/c1-2-33-26-8-5-23(6-9-26)20-32-16-17-34-29-10-7-24(18-25(29)22-32)21-31-14-11-27(12-15-31)35-28-4-3-13-30-19-28/h3-10,13,18-19,27H,2,11-12,14-17,20-22H2,1H3
• InChIKey: NPESGWOCKFFQOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-ethoxyphenyl)methyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(4-ethoxyphenyl)methyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(4-ethoxybenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.13098128
• LogD (pH = 7.4): 3.0089319
• Log P: 3.8849916
• 摩尔折射率: 139.2893 cm^3
• 极化性: 54.347404 Å^3
• 极化表面积: 47.06 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: 4.95
• LOG S: -3.66
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 6