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

• ChemBase编号: 824337
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NCC1CC1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCC1CC1
• InChI: InChI=1S/C19H27N3O4/c1-22-15(10-18(23)21-11-13-3-4-13)12-26-17-6-5-14(9-16(17)22)19(24)20-7-8-25-2/h5-6,9,13,15H,3-4,7-8,10-12H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: ZJUYRSSCRWHWNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(cyclopropylmethyl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-[(cyclopropylmethylcarbamoyl)methyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(cyclopropylmethyl)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: 14.914935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7515064
• LogD (pH = 7.4): 0.7515081
• Log P: 0.7515082
• 摩尔折射率: 99.1145 cm^3
• 极化性: 37.557343 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: -1.75
• LOG S: -1.65
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8