N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 572987
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1(Cc2c(OCC1)cccc2)CC(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C24H31N3O3/c1-29-22-9-4-6-19(14-22)15-26-11-5-8-21(17-26)25-24(28)18-27-12-13-30-23-10-3-2-7-20(23)16-27/h2-4,6-7,9-10,14,21H,5,8,11-13,15-18H2,1H3,(H,25,28)
• InChIKey: XBHOEABCESZZQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[1-(3-methoxybenzyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.26417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33972338
• LogD (pH = 7.4): 2.0048826
• Log P: 2.531174
• 摩尔折射率: 118.2045 cm^3
• 极化性: 46.173473 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 3.88
• LOG S: -2.14
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5