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

• ChemBase编号: 335127
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1Cc2c(OCC1)ccc(c2)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C28H35N3O3/c1-20-25(24-7-3-4-8-26(24)29-20)15-28(32)31-12-13-34-27-10-9-21(14-23(27)18-31)16-30-11-5-6-22(17-30)19-33-2/h3-4,7-10,14,22,29H,5-6,11-13,15-19H2,1-2H3
• InChIKey: WPCWXOMXMIEYSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
• 别名: 7-{[3-(methoxymethyl)-1-piperidinyl]methyl}-4-[(2-methyl-1H-indol-3-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 16.262468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19654246
• LogD (pH = 7.4): 1.8296012
• Log P: 3.349744
• 摩尔折射率: 136.0616 cm^3
• 极化性: 53.484047 Å^3
• 极化表面积: 57.8 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: 4
• 质子供体: 1
• Log P: 4.65
• LOG S: -5.15
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 5