3-({[1-(methoxymethyl)cyclopentyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 747487
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NC1(COC)CCCC1)C
• Canonical SMILES: COCC1(CCCC1)NC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C21H31N3O4/c1-23(2)20(26)15-7-8-18-17(11-15)24(3)16(13-28-18)12-19(25)22-21(14-27-4)9-5-6-10-21/h7-8,11,16H,5-6,9-10,12-14H2,1-4H3,(H,22,25)
• InChIKey: RSYHLNIDYGBXSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(methoxymethyl)cyclopentyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-({[1-(methoxymethyl)cyclopentyl]carbamoyl}methyl)-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[1-(methoxymethyl)cyclopentyl]amino}-2-oxoethyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.787278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4730757
• LogD (pH = 7.4): 1.4730773
• Log P: 1.4730775
• 摩尔折射率: 108.372 cm^3
• 极化性: 41.22703 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 0.34
• LOG S: -3.64
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6