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

• ChemBase编号: 479804
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCN1C(=O)CCC1)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCCN1CCCC1=O
• InChI: InChI=1S/C20H28N4O4/c1-22(2)20(27)14-6-7-17-16(11-14)23(3)15(13-28-17)12-18(25)21-8-10-24-9-4-5-19(24)26/h6-7,11,15H,4-5,8-10,12-13H2,1-3H3,(H,21,25)
• InChIKey: CCNYKAUUFBBDHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.193743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2858774
• LogD (pH = 7.4): -0.28587574
• Log P: -0.2858757
• 摩尔折射率: 106.2113 cm^3
• 极化性: 39.930393 Å^3
• 极化表面积: 82.19 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: -1.11
• LOG S: -2.39
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6