[1-({4-[3-(5-methylfuran-2-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidin-2-yl]methanol

• ChemBase编号: 458682
• 分子式: C28H32N2O4
• 平均质量: 460.56468
• 单一同位素质量: 460.23620751
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)Cc2c(OCC1)ccc(CN1C(CO)CCCC1)c2
• Canonical SMILES: OCC1CCCCN1Cc1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C28H32N2O4/c1-20-8-10-27(34-20)22-5-4-6-23(16-22)28(32)30-13-14-33-26-11-9-21(15-24(26)18-30)17-29-12-3-2-7-25(29)19-31/h4-6,8-11,15-16,25,31H,2-3,7,12-14,17-19H2,1H3
• InChIKey: KNWBYFOXAPULRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({4-[3-(5-methylfuran-2-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidin-2-yl]methanol
• IUPAC传统名: [1-({4-[3-(5-methylfuran-2-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidin-2-yl]methanol
• 别名: [1-({4-[3-(5-methyl-2-furyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-2-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.11208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83278084
• LogD (pH = 7.4): 2.5780334
• Log P: 3.7349765
• 摩尔折射率: 133.3606 cm^3
• 极化性: 52.11194 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.97
• LOG S: -5.3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 5