N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)isoquinoline-1-carboxamide

• ChemBase编号: 454906
• 分子式: C19H18N2OS
• 平均质量: 322.42402
• 单一同位素质量: 322.11398421
• SMILES: C(=O)(c1c2c(ccn1)cccc2)N(Cc1sc(cc1)C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nccc2c1cccc2)Cc1ccc(s1)C
• InChI: InChI=1S/C19H18N2OS/c1-3-12-21(13-16-9-8-14(2)23-16)19(22)18-17-7-5-4-6-15(17)10-11-20-18/h3-11H,1,12-13H2,2H3
• InChIKey: CITRCKXCXUDXMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)isoquinoline-1-carboxamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)isoquinoline-1-carboxamide
• 别名: N-allyl-N-[(5-methyl-2-thienyl)methyl]isoquinoline-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4433208
• LogD (pH = 7.4): 4.4433575
• Log P: 4.443358
• 摩尔折射率: 94.5726 cm^3
• 极化性: 36.926292 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.79
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5