1-(3-methylpyridin-4-yl)-4-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1,4-diazepane

• ChemBase编号: 623907
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H25N3O2S/c1-15-14-21-8-7-16(15)22-9-3-10-23(12-11-22)20(24)19-6-5-18(26-19)17-4-2-13-25-17/h5-8,14,17H,2-4,9-13H2,1H3
• InChIKey: GYNNYXYBQZKDNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1,4-diazepane
• 别名: 1-(3-methyl-4-pyridinyl)-4-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7673831
• LogD (pH = 7.4): 1.8275816
• Log P: 2.7518487
• 摩尔折射率: 104.6804 cm^3
• 极化性: 39.247475 Å^3
• 极化表面积: 45.67 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: 1.84
• LOG S: -3.48
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3