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

• ChemBase编号: 713210
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NC1CC=CC1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NC1CC=CC1
• InChI: InChI=1S/C20H27N3O4/c1-23-16(12-19(24)22-15-5-3-4-6-15)13-27-18-8-7-14(11-17(18)23)20(25)21-9-10-26-2/h3-4,7-8,11,15-16H,5-6,9-10,12-13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: UDMMVXJRRFMOMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(cyclopent-3-en-1-yl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(cyclopent-3-en-1-yl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-[2-(cyclopent-3-en-1-ylamino)-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: 14.870247
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9637093
• LogD (pH = 7.4): 0.9637111
• Log P: 0.9637111
• 摩尔折射率: 104.7023 cm^3
• 极化性: 39.14603 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.57
• LOG S: -1.89
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7