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

• ChemBase编号: 449959
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)NC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C18H25N3O4/c1-20(2)17(24)12-4-5-15-14(8-12)21(3)13(10-25-15)9-16(23)19-18(11-22)6-7-18/h4-5,8,13,22H,6-7,9-11H2,1-3H3,(H,19,23)
• InChIKey: FGBGBBSRYXRGFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(hydroxymethyl)cyclopropyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-({[1-(hydroxymethyl)cyclopropyl]carbamoyl}methyl)-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[1-(hydroxymethyl)cyclopropyl]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: 13.5904875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.059187986
• LogD (pH = 7.4): -0.059186574
• Log P: -0.059186302
• 摩尔折射率: 94.4188 cm^3
• 极化性: 35.653763 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.43
• LOG S: -1.82
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5