N-cyclopropyl-3-{4-[({[4-(dimethylamino)oxan-4-yl]methyl}carbamoyl)amino]phenyl}propanamide

• ChemBase编号: 782935
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(Nc1ccc(CCC(=O)NC2CC2)cc1)NCC1(N(C)C)CCOCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)CCC(=O)NC1CC1)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C21H32N4O3/c1-25(2)21(11-13-28-14-12-21)15-22-20(27)24-18-6-3-16(4-7-18)5-10-19(26)23-17-8-9-17/h3-4,6-7,17H,5,8-15H2,1-2H3,(H,23,26)(H2,22,24,27)
• InChIKey: QDZHOVRJFFQVDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{4-[({[4-(dimethylamino)oxan-4-yl]methyl}carbamoyl)amino]phenyl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{4-[({[4-(dimethylamino)oxan-4-yl]methyl}carbamoyl)amino]phenyl}propanamide
• 别名: N-cyclopropyl-3-(4-{[({[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}amino)carbonyl]amino}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.558422
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2806692
• LogD (pH = 7.4): -0.73900276
• Log P: 0.969301
• 摩尔折射率: 110.7173 cm^3
• 极化性: 42.25798 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.62
• LOG S: -2.56
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 8