1-(2,2-dimethyloxane-4-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 427309
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: C(=O)(N1CCN(Cc2sccc2)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H28N2O2S/c1-18(2)13-15(6-11-22-18)17(21)20-8-4-7-19(9-10-20)14-16-5-3-12-23-16/h3,5,12,15H,4,6-11,13-14H2,1-2H3
• InChIKey: HWDDWQAHBDLHDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethyloxane-4-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(2,2-dimethyloxane-4-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.30132988
• LogD (pH = 7.4): 1.4505509
• Log P: 2.0796552
• 摩尔折射率: 94.485 cm^3
• 极化性: 36.732334 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3