1-(3-methoxyphenyl)-3-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)urea

• ChemBase编号: 510850
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(c[nH]c1C)CN1CC(CNC(=O)Nc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)NCC1CCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H25N5O2/c1-13-19-10-16(21-13)12-23-7-6-14(11-23)9-20-18(24)22-15-4-3-5-17(8-15)25-2/h3-5,8,10,14H,6-7,9,11-12H2,1-2H3,(H,19,21)(H2,20,22,24)
• InChIKey: DNBKJFITUCFVHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-3-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)urea
• IUPAC传统名: 1-(3-methoxyphenyl)-3-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)urea
• 别名: N-(3-methoxyphenyl)-N'-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 12.977954
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2487099
• LogD (pH = 7.4): 0.32949236
• Log P: 0.8383501
• 摩尔折射率: 98.0128 cm^3
• 极化性: 37.04209 Å^3
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.6
• LOG S: -2.22
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 6