N-(butan-2-yl)-9-oxo-N-(thiophen-3-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 688857
• 分子式: C21H22N2O2S
• 平均质量: 366.47658
• 单一同位素质量: 366.14019895
• SMILES: c1(C(=O)N(Cc2cscc2)C(CC)C)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: CCC(N(C(=O)c1cn2CCc3c2c(c1=O)ccc3)Cc1cscc1)C
• InChI: InChI=1S/C21H22N2O2S/c1-3-14(2)23(11-15-8-10-26-13-15)21(25)18-12-22-9-7-16-5-4-6-17(19(16)22)20(18)24/h4-6,8,10,12-14H,3,7,9,11H2,1-2H3
• InChIKey: WMGBEWPNZUGPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-9-oxo-N-(thiophen-3-ylmethyl)-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC传统名: 9-oxo-N-(sec-butyl)-N-(thiophen-3-ylmethyl)-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• 别名: N-(sec-butyl)-6-oxo-N-(3-thienylmethyl)-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8542235
• LogD (pH = 7.4): 3.854224
• Log P: 3.854224
• 摩尔折射率: 105.6628 cm^3
• 极化性: 39.4448 Å^3
• 极化表面积: 40.62 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: 2.29
• LOG S: -3.82
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5