N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 546859
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(n(ccn1)C)SCCNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCSc1nccn1C
• InChI: InChI=1S/C16H19N3O2S/c1-19-8-6-18-16(19)22-9-7-17-15(20)13-10-12-4-2-3-5-14(12)21-11-13/h2-6,8,13H,7,9-11H2,1H3,(H,17,20)
• InChIKey: JSRSPTBNRJOCEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.233396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8774852
• LogD (pH = 7.4): 2.0522394
• Log P: 2.0551257
• 摩尔折射率: 87.6125 cm^3
• 极化性: 33.772762 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.31
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5