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

• ChemBase编号: 376781
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: c12CN(Cc3c(OC)cccc3)CCOc1ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C28H33N3O3/c1-32-27-7-3-2-5-23(27)20-31-15-16-33-28-9-8-22(17-24(28)21-31)19-30-13-10-25(11-14-30)34-26-6-4-12-29-18-26/h2-9,12,17-18,25H,10-11,13-16,19-21H2,1H3
• InChIKey: NVVHITVKPHRZJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methoxyphenyl)methyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2-methoxyphenyl)methyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-methoxybenzyl)-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): -0.34194797
• LogD (pH = 7.4): 2.6977339
• Log P: 3.5281837
• 摩尔折射率: 134.5407 cm^3
• 极化性: 52.50343 Å^3
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.42
• LOG S: -3.12
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 6