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

• ChemBase编号: 564373
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1(C2N(C(=O)CCN3Cc4c(OC(C3)c3ccccc3)cccc4)CCCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCCC1c1nccn1C)CCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C27H32N4O2/c1-29-18-15-28-27(29)23-12-7-8-16-31(23)26(32)14-17-30-19-22-11-5-6-13-24(22)33-25(20-30)21-9-3-2-4-10-21/h2-6,9-11,13,15,18,23,25H,7-8,12,14,16-17,19-20H2,1H3
• InChIKey: YODDBIWSIATSSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 1-[2-(1-methylimidazol-2-yl)piperidin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• 别名: 4-{3-[2-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-2-phenyl-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): 0.34953555
• LogD (pH = 7.4): 2.4971635
• Log P: 3.6902602
• 摩尔折射率: 129.4557 cm^3
• 极化性: 50.29804 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 3.52
• LOG S: -5.46
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5