1-(3-methanesulfonamido-4-methoxyphenyl)-3-[1-(3-methylphenyl)cyclopropyl]urea

• ChemBase编号: 427316
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NC2(CC2)c2cc(ccc2)C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)NC(=O)NC1(CC1)c1cccc(c1)C
• InChI: InChI=1S/C19H23N3O4S/c1-13-5-4-6-14(11-13)19(9-10-19)21-18(23)20-15-7-8-17(26-2)16(12-15)22-27(3,24)25/h4-8,11-12,22H,9-10H2,1-3H3,(H2,20,21,23)
• InChIKey: ASONKRHXJDFDBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methanesulfonamido-4-methoxyphenyl)-3-[1-(3-methylphenyl)cyclopropyl]urea
• IUPAC传统名: 1-(3-methanesulfonamido-4-methoxyphenyl)-3-[1-(3-methylphenyl)cyclopropyl]urea
• 别名: N-{2-methoxy-5-[({[1-(3-methylphenyl)cyclopropyl]amino}carbonyl)amino]phenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.4940095
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9399031
• LogD (pH = 7.4): 1.7253784
• Log P: 1.9437823
• 摩尔折射率: 104.3954 cm^3
• 极化性: 40.342804 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.46
• LOG S: -4.14
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5