2-methoxy-N,N-dimethyl-5-{[({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)carbamoyl]amino}benzamide

• ChemBase编号: 450380
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)NC(=O)NCC1(Cn2c(ncc2)C)CC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H27N5O3/c1-14-21-9-10-25(14)13-20(7-8-20)12-22-19(27)23-15-5-6-17(28-4)16(11-15)18(26)24(2)3/h5-6,9-11H,7-8,12-13H2,1-4H3,(H2,22,23,27)
• InChIKey: WVIDQTPLJVPMRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N,N-dimethyl-5-{[({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)carbamoyl]amino}benzamide
• IUPAC传统名: 2-methoxy-N,N-dimethyl-5-{[({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)carbamoyl]amino}benzamide
• 别名: 2-methoxy-N,N-dimethyl-5-({[({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 13.826853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.173045
• LogD (pH = 7.4): 0.5959502
• Log P: 0.8393085
• 摩尔折射率: 108.0331 cm^3
• 极化性: 40.217937 Å^3
• 极化表面积: 88.49 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: 0.0
• LOG S: -3.32
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7