4-({[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]carbamoyl}amino)-N,N,3-trimethylbenzamide

• ChemBase编号: 387037
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(c1cc(c(NC(=O)NC[C@@H]2Oc3c(CC2)cccc3)cc1)C)N(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C(=O)N(C)C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C21H25N3O3/c1-14-12-16(20(25)24(2)3)9-11-18(14)23-21(26)22-13-17-10-8-15-6-4-5-7-19(15)27-17/h4-7,9,11-12,17H,8,10,13H2,1-3H3,(H2,22,23,26)/t17-/m1/s1
• InChIKey: HQMSPUCFMBINTM-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]carbamoyl}amino)-N,N,3-trimethylbenzamide
• IUPAC传统名: 4-({[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]carbamoyl}amino)-N,N,3-trimethylbenzamide
• 别名: 4-[({[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]amino}carbonyl)amino]-N,N,3-trimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.087787
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1007743
• LogD (pH = 7.4): 3.1007736
• Log P: 3.1007743
• 摩尔折射率: 106.5404 cm^3
• 极化性: 39.6153 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.12
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4