N-[(4-phenyloxan-4-yl)methyl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 864731
• 分子式: C27H30N2O3S
• 平均质量: 462.6037
• 单一同位素质量: 462.19771383
• SMILES: N1(Cc2c(OC(c3cscc3)C1)cccc2)CC(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1cscc1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C27H30N2O3S/c30-26(28-20-27(11-13-31-14-12-27)23-7-2-1-3-8-23)18-29-16-21-6-4-5-9-24(21)32-25(17-29)22-10-15-33-19-22/h1-10,15,19,25H,11-14,16-18,20H2,(H,28,30)
• InChIKey: PNFBUCKFSLDHHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyloxan-4-yl)methyl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: N-[(4-phenyloxan-4-yl)methyl]-2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.344308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9989412
• LogD (pH = 7.4): 3.9339817
• Log P: 3.978437
• 摩尔折射率: 131.0736 cm^3
• 极化性: 51.058968 Å^3
• 极化表面积: 50.8 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: 4.22
• LOG S: -5.28
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6