3-{[(5-hydroxypentyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 709158
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCCCCO)C
• Canonical SMILES: OCCCCCNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C19H29N3O4/c1-21(2)19(25)14-7-8-17-16(11-14)22(3)15(13-26-17)12-18(24)20-9-5-4-6-10-23/h7-8,11,15,23H,4-6,9-10,12-13H2,1-3H3,(H,20,24)
• InChIKey: RARQOXXJOGSYKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-hydroxypentyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(5-hydroxypentyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(5-hydroxypentyl)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: 15.322238
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.57336986
• LogD (pH = 7.4): 0.57337147
• Log P: 0.5733715
• 摩尔折射率: 101.429 cm^3
• 极化性: 38.205322 Å^3
• 极化表面积: 82.11 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: -0.69
• LOG S: -2.57
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8