3-(butan-2-yl)-1-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)urea

• ChemBase编号: 436632
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)NC(CC)C)CCCC2
• Canonical SMILES: CCC(NC(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2)C
• InChI: InChI=1S/C18H25N3O/c1-3-12(2)20-18(22)19-11-13-8-9-17-15(10-13)14-6-4-5-7-16(14)21-17/h8-10,12,21H,3-7,11H2,1-2H3,(H2,19,20,22)
• InChIKey: RDHDGHYSIISHRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(butan-2-yl)-1-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)urea
• IUPAC传统名: 3-(sec-butyl)-1-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)urea
• 别名: N-(sec-butyl)-N'-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 15.329484
• 质子受体: 1
• 质子供体: 3
• LogD (pH = 5.5): 3.4190066
• LogD (pH = 7.4): 3.4190066
• Log P: 3.4190066
• 摩尔折射率: 89.8402 cm^3
• 极化性: 35.422237 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 3
• Log P: 3.78
• LOG S: -4.61
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4