4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 434727
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: c12CN(Cc3cc4c(OCCO4)cc3)CCOc1ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: c1ccc(cn1)OC1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H33N3O4/c1-2-26(18-30-9-1)36-25-7-10-31(11-8-25)19-22-3-5-27-24(16-22)21-32(12-13-33-27)20-23-4-6-28-29(17-23)35-15-14-34-28/h1-6,9,16-18,25H,7-8,10-15,19-21H2
• InChIKey: QAVQZWCEHKZKMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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): -0.49749082
• LogD (pH = 7.4): 2.4097018
• Log P: 3.1989875
• 摩尔折射率: 139.0349 cm^3
• 极化性: 54.281048 Å^3
• 极化表面积: 56.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.42
• LOG S: -3.17
• 极化表面积: 56.29 Å^2
• 可自由旋转的化学键: 6