3-(diethylamino)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide

• ChemBase编号: 544915
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)CCN(CC)CC)CCCC2
• Canonical SMILES: CCN(CCC(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2)CC
• InChI: InChI=1S/C20H29N3O/c1-3-23(4-2)12-11-20(24)21-14-15-9-10-19-17(13-15)16-7-5-6-8-18(16)22-19/h9-10,13,22H,3-8,11-12,14H2,1-2H3,(H,21,24)
• InChIKey: DQYKYCQYVPEPDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diethylamino)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide
• IUPAC传统名: 3-(diethylamino)-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)propanamide
• 别名: N~3~,N~3~-diethyl-N~1~-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 16.07093
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.34758133
• LogD (pH = 7.4): 0.79660106
• Log P: 3.0750978
• 摩尔折射率: 100.201 cm^3
• 极化性: 39.51808 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.09
• LOG S: -3.72
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4