1-[(4-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 593697
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: c12CN(Cc3oc(cc3)COC)CCOc1ccc(c2)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: COCc1ccc(o1)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C27H33N3O4/c1-32-20-25-6-5-24(34-25)19-30-13-14-33-26-7-4-21(15-22(26)18-30)17-29-11-8-27(31,9-12-29)23-3-2-10-28-16-23/h2-7,10,15-16,31H,8-9,11-14,17-20H2,1H3
• InChIKey: SJGSLAAIRBQZCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-[(4-{[5-(methoxymethyl)furan-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[(4-{[5-(methoxymethyl)-2-furyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.787231
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8458576
• LogD (pH = 7.4): 1.0155472
• Log P: 1.8559698
• 摩尔折射率: 132.1553 cm^3
• 极化性: 51.142662 Å^3
• 极化表面积: 71.2 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: 7
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.49
• 极化表面积: 71.2 Å^2
• 可自由旋转的化学键: 6