N-(1-benzothiophen-2-ylmethyl)-N-methyl-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 516893
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: c1(sc2c(c1)cccc2)CN(C(=O)CCc1nccnc1)C
• Canonical SMILES: O=C(N(Cc1cc2c(s1)cccc2)C)CCc1cnccn1
• InChI: InChI=1S/C17H17N3OS/c1-20(17(21)7-6-14-11-18-8-9-19-14)12-15-10-13-4-2-3-5-16(13)22-15/h2-5,8-11H,6-7,12H2,1H3
• InChIKey: KVKGOJAVPANDFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-N-methyl-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-N-methyl-3-(pyrazin-2-yl)propanamide
• 别名: N-(1-benzothien-2-ylmethyl)-N-methyl-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8674762
• LogD (pH = 7.4): 1.8674806
• Log P: 1.8674808
• 摩尔折射率: 86.5814 cm^3
• 极化性: 34.70881 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 1.64
• LOG S: -3.47
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5