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

• ChemBase编号: 687033
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NC1(CC1)CC)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NC1(CC)CC1
• InChI: InChI=1S/C20H29N3O4/c1-4-20(7-8-20)22-18(24)12-15-13-27-17-6-5-14(11-16(17)23(15)2)19(25)21-9-10-26-3/h5-6,11,15H,4,7-10,12-13H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: ISTVMNJMGYTDMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-ethylcyclopropyl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(1-ethylcyclopropyl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(1-ethylcyclopropyl)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: 14.84526
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2395927
• LogD (pH = 7.4): 1.2395945
• Log P: 1.2395945
• 摩尔折射率: 103.5459 cm^3
• 极化性: 39.39178 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: -1.21
• LOG S: -2.21
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8