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

• ChemBase编号: 661991
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)NC(=O)CC1COc2c(N1C)cc(cc2)C(=O)NCCOC
• InChI: InChI=1S/C19H27N3O5/c1-22-14(10-17(24)21-19(12-23)5-6-19)11-27-16-4-3-13(9-15(16)22)18(25)20-7-8-26-2/h3-4,9,14,23H,5-8,10-12H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: VCCNJLNTPONSSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.645525
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.32983965
• LogD (pH = 7.4): -0.32983813
• Log P: -0.3298379
• 摩尔折射率: 100.5656 cm^3
• 极化性: 38.213707 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -3.27
• LOG S: -0.47
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 8