1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 531490
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C2CN(C(=O)CN3Cc4c(OCC3)cccc4)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O2/c1-22-10-8-21-20(22)17-6-4-9-24(14-17)19(25)15-23-11-12-26-18-7-3-2-5-16(18)13-23/h2-3,5,7-8,10,17H,4,6,9,11-15H2,1H3
• InChIKey: YSXUJPYPBISMGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39660394
• LogD (pH = 7.4): 1.2713873
• Log P: 1.3577197
• 摩尔折射率: 100.7295 cm^3
• 极化性: 38.86262 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.27
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3