1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-1-methylurea

• ChemBase编号: 437769
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: n1(c(cc2c1ccc(NC(=O)N(CC1(CO)CCOCC1)C)c2)C)CCOC
• Canonical SMILES: COCCn1c(C)cc2c1ccc(c2)NC(=O)N(CC1(CO)CCOCC1)C
• InChI: InChI=1S/C21H31N3O4/c1-16-12-17-13-18(4-5-19(17)24(16)8-11-27-3)22-20(26)23(2)14-21(15-25)6-9-28-10-7-21/h4-5,12-13,25H,6-11,14-15H2,1-3H3,(H,22,26)
• InChIKey: BVKJBSZTJCFDFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-1-methylurea
• IUPAC传统名: 1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-[1-(2-methoxyethyl)-2-methylindol-5-yl]-1-methylurea
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N'-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.209775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3188032
• LogD (pH = 7.4): 1.3188026
• Log P: 1.3188032
• 摩尔折射率: 111.0338 cm^3
• 极化性: 42.914875 Å^3
• 极化表面积: 75.96 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: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -3.09
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 7