9-(oxan-2-ylmethoxy)-4-[4-(piperidin-1-yl)benzoyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 606559
• 分子式: C32H37N3O4
• 平均质量: 527.65388
• 单一同位素质量: 527.27840668
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)Cc2c(c(cc(c2)c2cnccc2)OCC2OCCCC2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1cccnc1)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C32H37N3O4/c36-32(24-9-11-28(12-10-24)34-14-3-1-4-15-34)35-16-18-38-31-27(22-35)19-26(25-7-6-13-33-21-25)20-30(31)39-23-29-8-2-5-17-37-29/h6-7,9-13,19-21,29H,1-5,8,14-18,22-23H2
• InChIKey: YMGOLYJRIPYHFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(oxan-2-ylmethoxy)-4-[4-(piperidin-1-yl)benzoyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-(oxan-2-ylmethoxy)-4-[4-(piperidin-1-yl)benzoyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[4-(1-piperidinyl)benzoyl]-7-(3-pyridinyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• Log P: 5.8
• LOG S: -7.19
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 152.9054 cm^3
• 极化性: 59.581867 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.6860266
• LogD (pH = 7.4): 4.7589645
• Log P: 4.7599645