3-cyclohexyl-1-(7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase编号: 592008
• 分子式: C29H39N3O3
• 平均质量: 477.63826
• 单一同位素质量: 477.29914212
• SMILES: N1(C(=O)CCC2CCCCC2)Cc2c(OCC1)ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1)CCC1CCCCC1
• InChI: InChI=1S/C29H39N3O3/c33-29(11-9-23-5-2-1-3-6-23)32-17-18-34-28-10-8-24(19-25(28)22-32)21-31-15-12-26(13-16-31)35-27-7-4-14-30-20-27/h4,7-8,10,14,19-20,23,26H,1-3,5-6,9,11-13,15-18,21-22H2
• InChIKey: DOYZDIXGMOPOGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-1-(7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 3-cyclohexyl-1-(7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• 别名: 4-(3-cyclohexylpropanoyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4320512
• LogD (pH = 7.4): 3.236
• Log P: 3.9349487
• 摩尔折射率: 138.1144 cm^3
• 极化性: 54.0694 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 4.52
• LOG S: -4.6
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7