1-(2-methylpyridin-4-yl)-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane

• ChemBase编号: 739972
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: C(=O)(c1c(ccs1)C)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C17H21N3OS/c1-13-5-11-22-16(13)17(21)20-8-3-7-19(9-10-20)15-4-6-18-14(2)12-15/h4-6,11-12H,3,7-10H2,1-2H3
• InChIKey: AHGOSNZONLFGDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-[(3-methyl-2-thienyl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9615017
• LogD (pH = 7.4): 1.1564493
• Log P: 2.4094384
• 摩尔折射率: 90.7095 cm^3
• 极化性: 33.666496 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.5
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2