2-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)oxolane-2-carboxamide

• ChemBase编号: 625694
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)C1(OCCC1)C)CCCC2
• Canonical SMILES: O=C(C1(C)CCCO1)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C19H24N2O2/c1-19(9-4-10-23-19)18(22)20-12-13-7-8-17-15(11-13)14-5-2-3-6-16(14)21-17/h7-8,11,21H,2-6,9-10,12H2,1H3,(H,20,22)
• InChIKey: NEENPBMTHXBYTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)oxolane-2-carboxamide
• IUPAC传统名: 2-methyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)oxolane-2-carboxamide
• 别名: 2-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.418599
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1093688
• LogD (pH = 7.4): 3.1093688
• Log P: 3.1093688
• 摩尔折射率: 91.0284 cm^3
• 极化性: 36.077217 Å^3
• 极化表面积: 54.12 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: 2
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.72
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 3