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

• ChemBase编号: 490594
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: c12CN(Cc3cc4c(OCC4)cc3)CCOc1ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: c1ccc(cn1)OC1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C29H33N3O3/c1-2-27(18-30-10-1)35-26-7-11-31(12-8-26)19-23-4-6-29-25(17-23)21-32(13-15-34-29)20-22-3-5-28-24(16-22)9-14-33-28/h1-6,10,16-18,26H,7-9,11-15,19-21H2
• InChIKey: NERLYGNICWEGBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1-benzofuran-5-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-benzofuran-5-ylmethyl)-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,3-dihydro-1-benzofuran-5-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.46247855
• LogD (pH = 7.4): 2.6868262
• Log P: 3.5680723
• 摩尔折射率: 137.8503 cm^3
• 极化性: 53.53384 Å^3
• 极化表面积: 47.06 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: 6
• 质子供体: 0
• Log P: 4.55
• LOG S: -3.52
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 6