1-(7-{[2-(hydroxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 394129
• 分子式: C27H36N2O6
• 平均质量: 484.58454
• 单一同位素质量: 484.25733688
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)Cc2c(OCC1)ccc(CN1C(CO)CCCC1)c2
• Canonical SMILES: OCC1CCCCN1Cc1ccc2c(c1)CN(CCO2)C(=O)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C27H36N2O6/c1-32-24-13-20(14-25(33-2)27(24)34-3)15-26(31)29-10-11-35-23-8-7-19(12-21(23)17-29)16-28-9-5-4-6-22(28)18-30/h7-8,12-14,22,30H,4-6,9-11,15-18H2,1-3H3
• InChIKey: JZLLNQFGQBPSQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{[2-(hydroxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-(7-{[2-(hydroxymethyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: [1-({4-[(3,4,5-trimethoxyphenyl)acetyl]-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5671181
• LogD (pH = 7.4): 1.1781304
• Log P: 2.3350947
• 摩尔折射率: 134.1248 cm^3
• 极化性: 52.151215 Å^3
• 极化表面积: 80.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.26
• 极化表面积: 80.7 Å^2
• 可自由旋转的化学键: 5