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

• ChemBase编号: 766143
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCC1(CC1)CC)C
• Canonical SMILES: CCC1(CNC(=O)CC2COc3c(N2C)cc(cc3)C(=O)N(C)C)CC1
• InChI: InChI=1S/C20H29N3O3/c1-5-20(8-9-20)13-21-18(24)11-15-12-26-17-7-6-14(19(25)22(2)3)10-16(17)23(15)4/h6-7,10,15H,5,8-9,11-13H2,1-4H3,(H,21,24)
• InChIKey: UWWFDBUXOOMXSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1-ethylcyclopropyl)methyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-({[(1-ethylcyclopropyl)methyl]carbamoyl}methyl)-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[(1-ethylcyclopropyl)methyl]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: 15.34789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8447275
• LogD (pH = 7.4): 1.8447292
• Log P: 1.8447293
• 摩尔折射率: 101.9668 cm^3
• 极化性: 38.67774 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.81
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6