6-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-2-oxo-2H-chromene-3-carboxamide

• ChemBase编号: 424196
• 分子式: C16H17ClN2O3
• 平均质量: 320.77078
• 单一同位素质量: 320.09277009
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)Cl)C(=O)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1cc2cc(Cl)ccc2oc1=O
• InChI: InChI=1S/C16H17ClN2O3/c1-19-5-4-10(9-19)8-18-15(20)13-7-11-6-12(17)2-3-14(11)22-16(13)21/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,20)
• InChIKey: DVJDYIJVWHQOCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-2-oxo-2H-chromene-3-carboxamide
• IUPAC传统名: 6-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-2-oxochromene-3-carboxamide
• 别名: 6-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-2-oxo-2H-chromene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1616535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7671001
• LogD (pH = 7.4): -0.21710822
• Log P: 1.4757757
• 摩尔折射率: 84.7159 cm^3
• 极化性: 32.488518 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.19
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3