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

• ChemBase编号: 854321
• 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)NCCCOCC)C
• Canonical SMILES: CCOCCCNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C19H29N3O4/c1-5-25-10-6-9-20-18(23)12-15-13-26-17-8-7-14(19(24)21(2)3)11-16(17)22(15)4/h7-8,11,15H,5-6,9-10,12-13H2,1-4H3,(H,20,23)
• InChIKey: GAQCYKIWCZXWHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-ethoxypropyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(3-ethoxypropyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(3-ethoxypropyl)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: 15.318937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61137295
• LogD (pH = 7.4): 0.6113746
• Log P: 0.6113746
• 摩尔折射率: 101.6832 cm^3
• 极化性: 38.275997 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 0.06
• LOG S: -3.21
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8